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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_global _audit_creation_method 'Jana2006 Version : 25/10/2015' _journal_date_recd_electronic 2017-02-09 _journal_coeditor_code DQ5023 _iucr_compatibility_tag ACTA95 _journal_paper_category FA _journal_name_full 'Acta Crystallographica Section B' _journal_volume 73 _journal_page_first 1056 _journal_page_last 1067 _journal_year 2017 _journal_paper_doi https://doi.org/10.1107/S2052520617012689 _publ_requested_journal 'Acta Crystallographica Section B' _publ_contact_author_name 'Volkov, Sergei' _publ_contact_author_address ;Grebenshchikov Institute of Silicate Chemistry Makarov Emb St Petersburg 199053 Russian Federation ; _publ_contact_author_email s.n.volkov@inbox.ru loop_ _publ_author_name _publ_author_address 'Volkov, Sergei' ;Grebenshchikov Institute of Silicate Chemistry Makarov Emb St Petersburg 199053 Russian Federation ; 'Dusek, Michal' ;Institute of Physics Academy of Sciences of the Czech Republic Prague 182 21 Czech Republic ; 'Bubnova, Rimma' ;Grebenshchikov Institute of Silicate Chemistry Makarov Emb St Petersburg 199053 Russian Federation Department of Crystallography Saint Petersburg State University University Emb. Saint Petersburg 199034 Russian Federation ; 'Krzhizhanovskaya, Maria' ;Saint Petersburg State University University Emb. Saint Petersburg 199034 Russian Federation ; 'Ugolkov, Valery' ;Grebenshchikov Institute of Silicate Chemistry Makarov Emb St Petersburg 199053 Russian Federation ; 'Obozovad, Ekaterina' ;Ioffe Institute Russian Academy of Sciences Politekhnicheskaya street St Petersburg 194021 Russian Federation ; 'Filatov, Stanislav' ;Saint Petersburg State University University Emb. Saint Petersburg 199034 Russian Federation ; _publ_section_title ;Orientational order-disorder \g <-> \b <-> \a' <-> \a phase transitions in Sr~2~B~2~O~5~ pyroborate and crystal structures of \b and \a phases ; _publ_section_references ; Petricek, V., Dusek, M. & Palatinus L. (2006). Jana2006. Structure Determination Software Programs. Institute of Physics, Praha, Czech Republic. Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790. ; data_I _chemical_formula_sum 'B2 O5 Sr2' _chemical_formula_weight 276.9 _chemical_absolute_configuration ? _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ycb' _space_group_IT_number 14 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.763(2) _cell_length_b 5.3386(10) _cell_length_c 11.875(2) _cell_angle_alpha 90 _cell_angle_beta 92.64(2) _cell_angle_gamma 90 _cell_volume 491.62(18) _cell_formula_units_Z 4 _cell_measurement_temperature 295 _exptl_crystal_type_of_structure cryst _exptl_crystal_density_diffrn 3.7405 _exptl_crystal_F_000 504 _exptl_absorpt_coefficient_mu 21.623 _diffrn_ambient_temperature 295 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_number 3450 _diffrn_reflns_theta_min 3.43 _diffrn_reflns_theta_max 29.59 _diffrn_reflns_theta_full 27.82 _diffrn_measured_fraction_theta_max 0.88 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0439 _diffrn_reflns_av_unetI/netI 0.052 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 11 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 1214 _reflns_number_gt 1017 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0314 _refine_ls_wR_factor_gt 0.0330 _refine_ls_R_factor_all 0.0403 _refine_ls_wR_factor_ref 0.0352 _refine_ls_goodness_of_fit_ref 1.17 _refine_ls_goodness_of_fit_gt 1.20 _refine_ls_number_reflns 1214 _refine_ls_number_parameters 82 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_shift/su_max 0.0094 _refine_ls_shift/su_mean 0.0014 _refine_diff_density_max 0.77 _refine_diff_density_min -1.03 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Sr -1.5307 3.2498 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Sr1 Sr 0.62327(6) 0.90996(8) 0.34035(4) Uani 0.00756(15) 4 1 d ? ? ? Sr2 Sr 0.11787(6) 0.95066(9) 0.36761(4) Uani 0.00801(15) 4 1 d ? ? ? O1 O 0.6437(5) 0.3478(7) 0.6483(3) Uani 0.0116(11) 4 1 d ? ? ? O2 O 0.0987(5) 0.4070(7) 0.6692(3) Uani 0.0125(12) 4 1 d ? ? ? O3 O 0.3928(5) 0.2876(7) 0.8593(3) Uani 0.0125(12) 4 1 d ? ? ? O4 O 0.8542(4) 0.2998(6) 0.9285(3) Uani 0.0097(11) 4 1 d ? ? ? O5 O 0.7462(5) 0.6012(6) 0.4932(3) Uani 0.0137(12) 4 1 d ? ? ? B1 B 0.6599(8) 0.5697(11) 0.5953(5) Uani 0.0081(17) 4 1 d ? ? ? B2 B 0.1611(8) 0.5489(11) 0.5841(5) Uani 0.0089(17) 4 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Sr1 Sr 0.0070(3) 0.0069(3) 0.0088(3) 0.00038(18) 0.00040(18) 0.00015(16) Sr2 Sr 0.0072(3) 0.0087(3) 0.0083(3) 0.00064(19) 0.00160(18) 0.00128(17) O1 O 0.012(2) 0.0101(19) 0.013(2) 0.0008(15) 0.0034(15) 0.0022(14) O2 O 0.015(2) 0.014(2) 0.009(2) -0.0023(16) 0.0028(15) 0.0013(14) O3 O 0.014(2) 0.009(2) 0.015(2) 0.0004(15) 0.0054(15) 0.0013(14) O4 O 0.0094(19) 0.0082(19) 0.0116(19) 0.0017(15) 0.0004(14) -0.0004(13) O5 O 0.020(2) 0.010(2) 0.011(2) 0.0050(16) 0.0075(16) 0.0025(14) B1 B 0.007(3) 0.011(3) 0.006(3) -0.001(2) -0.001(2) 0.002(2) B2 B 0.005(3) 0.013(3) 0.009(3) 0.000(2) 0.000(2) 0.000(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Sr1 O1 ? 3_666 2.4966(9) ? Sr1 O1 ? 4_564 2.6335(7) ? Sr1 O2 ? 3_666 2.7491(10) ? Sr1 O3 ? 3_666 2.5926(7) ? Sr1 O3 ? 4_564 2.4284(8) ? Sr1 O4 ? 4_564 2.5574(8) ? Sr1 O5 ? ? 2.5999(7) ? Sr2 O1 ? 3_666 2.4559(8) ? Sr2 O2 ? 3_566 2.5678(8) ? Sr2 O2 ? 4_564 2.4743(8) ? Sr2 O3 ? 4_564 2.5569(10) ? Sr2 O4 ? 2_656 2.5509(8) ? Sr2 O4 ? 4_464 2.5742(9) ? data_II _chemical_formula_sum 'B2 O5 Sr2' _chemical_formula_weight 276.9 _chemical_absolute_configuration ? _space_group_crystal_system monoclinic _space_group_ssg_name P21/c(\a0\g)00 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2+1/2,-x3+1/2,-x4 3 -x1,-x2,-x3,-x4 4 x1,-x2+1/2,x3+1/2,x4 _cell_length_a 3.882(2) _cell_length_b 5.3386(10) _cell_length_c 11.875(2) _cell_angle_alpha 90 _cell_angle_beta 92.64(2) _cell_angle_gamma 90 _cell_volume 245.81(14) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.500000 0.000000 0.000000 _jana_cell_commen_supercell_matrix_1_1 2 _jana_cell_commen_supercell_matrix_2_2 1 _jana_cell_commen_supercell_matrix_3_3 1 _cell_formula_units_Z 2 _cell_measurement_temperature 295 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 3.7405 _exptl_crystal_F_000 252 _exptl_absorpt_coefficient_mu 21.623 _diffrn_ambient_temperature 295 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_number 3450 _diffrn_reflns_theta_min 3.43 _diffrn_reflns_theta_max 29.53 _diffrn_reflns_theta_full 27.8 _diffrn_measured_fraction_theta_max 0.88 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0439 _diffrn_reflns_av_unetI/netI 0.052 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 1214 _reflns_number_gt 1017 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0314 _refine_ls_wR_factor_gt 0.0331 _refine_ls_R_factor_all 0.0404 _refine_ls_wR_factor_ref 0.0353 _refine_ls_goodness_of_fit_ref 1.17 _refine_ls_goodness_of_fit_gt 1.20 _refine_ls_number_reflns 1214 _refine_ls_number_parameters 70 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_shift/su_max 0.0138 _refine_ls_shift/su_mean 0.0007 _refine_diff_density_max 0.79 _refine_diff_density_min -1.12 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Sr -1.5307 3.2498 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Sr Sr 1.24116(9) 0.93026(6) 0.35395(3) Uani 0.00779(12) 4 1 d ? ? ? O1 O 1.2466(7) 0.3746(5) 0.6577(2) Uani 0.0120(8) 4 1 d ? ? ? O2 O 0.7856(9) 0.2875(7) 0.8593(3) Uani 0.0125(12) 4 0.5 d ? ? ? O2' O 0.7084(9) 0.2997(6) 0.9285(3) Uani 0.0098(11) 4 0.5 d ? ? ? O3 O 0.4923(10) 0.6013(6) 0.4932(3) Uani 0.0137(12) 4 0.5 d ? ? ? B B 1.3213(11) 0.5581(8) 0.5890(4) Uani 0.0084(12) 4 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Sr Sr 0.00709(19) 0.0078(2) 0.0085(2) 0.00051(13) 0.00100(12) 0.00071(11) O1 O 0.0136(14) 0.0117(14) 0.0109(14) -0.0009(11) 0.0031(11) 0.0018(10) O2 O 0.014(2) 0.009(2) 0.015(2) 0.0003(15) 0.0054(15) 0.0014(14) O2' O 0.0094(19) 0.0085(19) 0.0115(19) 0.0016(15) 0.0004(14) -0.0003(13) O3 O 0.020(2) 0.010(2) 0.011(2) 0.0050(16) 0.0076(16) 0.0024(14) B B 0.006(2) 0.012(2) 0.008(2) -0.0005(16) -0.0001(15) 0.0010(15) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Sr 0.87 1 O1 0.85 1 O2 0.38 0.5 O2' 0.88 0.5 O3 0.75 0.5 B 0.38 1 loop_ _jana_atom_site_displace_Legendre_atom_site_label _jana_atom_site_displace_Legendre_axis _jana_atom_site_displace_Legendre_param_order _jana_atom_site_displace_Legendre_param_coeff Sr x 1 -0.01079(17) Sr y 1 0.04070(12) Sr z 1 0.02726(6) Sr x 2 0 Sr y 2 0 Sr z 2 0 O1 x 1 -0.0901(13) O1 y 1 0.0592(9) O1 z 1 0.0209(4) O1 x 2 0 O1 y 2 0 O1 z 2 0 B x 1 -0.002(2) B y 1 0.0208(15) B z 1 0.0112(7) B x 2 0 B y 2 0 B z 2 0 loop_ _jana_atom_site_U_Legendre_atom_site_label _jana_atom_site_U_Legendre_tens_elem _jana_atom_site_U_Legendre_param_order _jana_atom_site_U_Legendre_param_coeff Sr U11 1 0.0001(3) Sr U22 1 0.0019(3) Sr U33 1 -0.0005(3) Sr U12 1 0.0003(3) Sr U13 1 0.0012(2) Sr U23 1 0.0011(2) Sr U11 2 0 Sr U22 2 0 Sr U33 2 0 Sr U12 2 0 Sr U13 2 0 Sr U23 2 0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag B O3 ? 1_6555 1.422(8) 1.422(8) 1.422(8) ? B O3 ? 3_7665 1.436(8) 1.436(8) 1.436(8) ? data_III _chemical_formula_sum 'B2 O5 Sr2' _chemical_formula_weight 276.9 _chemical_absolute_configuration ? _space_group_crystal_system triclinic _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _space_group_IT_number 2 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 9.4662(11) _cell_length_b 13.2754(7) _cell_length_c 11.8671(16) _cell_angle_alpha 88.815(11) _cell_angle_beta 91.651(11) _cell_angle_gamma 91.473(11) _cell_volume 1489.9(3) loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.7384(9) 1 0 0 0 1 0 0 0 1 2 0.2616(9) -0.3333 1.3333 0 0.6667 0.3333 0 0 0 -1 _cell_formula_units_Z 12 _cell_measurement_temperature 583 _exptl_crystal_type_of_structure cryst _exptl_crystal_density_diffrn 3.7028 _exptl_crystal_F_000 1512 _exptl_absorpt_coefficient_mu 21.405 _diffrn_ambient_temperature 295 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_number 42872 _diffrn_reflns_theta_min 3.44 _diffrn_reflns_theta_max 27.98 _diffrn_reflns_theta_full 27.58 _diffrn_measured_fraction_theta_max 0.95 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0618 _diffrn_reflns_av_unetI/netI 0.0609 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 11221 _reflns_number_gt 4809 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0400 _refine_ls_wR_factor_gt 0.0402 _refine_ls_R_factor_all 0.1299 _refine_ls_wR_factor_ref 0.0582 _refine_ls_goodness_of_fit_ref 1.12 _refine_ls_goodness_of_fit_gt 1.22 _refine_ls_number_reflns 11221 _refine_ls_number_parameters 486 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_shift/su_max 0.0429 _refine_ls_shift/su_mean 0.0095 _refine_diff_density_max 1.08 _refine_diff_density_min -0.96 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 790(30) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Sr -1.5307 3.2498 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Sr1 Sr 0.70892(8) 0.09510(6) 0.34759(6) Uani 0.0209(2) 2 1 d ? ? ? Sr2 Sr 0.04720(8) 0.92415(5) 0.36218(6) Uani 0.0196(2) 2 1 d ? ? ? Sr3 Sr 0.37774(8) 0.75776(6) 0.35632(7) Uani 0.0267(3) 2 1 d ? ? ? Sr4 Sr 0.71458(8) 0.60563(6) 0.35623(6) Uani 0.0235(2) 2 1 d ? ? ? Sr5 Sr 0.04627(8) 0.43538(6) 0.36293(6) Uani 0.0219(2) 2 1 d ? ? ? Sr6 Sr 0.38104(8) 0.27060(6) 0.36092(7) Uani 0.0245(2) 2 1 d ? ? ? Sr7 Sr 0.38232(8) 0.00104(5) 0.16754(6) Uani 0.0209(2) 2 1 d ? ? ? Sr8 Sr 0.73464(8) 0.84858(6) 0.12191(6) Uani 0.0208(2) 2 1 d ? ? ? Sr9 Sr 0.06011(8) 0.67659(6) 0.12282(6) Uani 0.0210(2) 2 1 d ? ? ? Sr10 Sr 0.38921(8) 0.50987(5) 0.13384(6) Uani 0.0200(2) 2 1 d ? ? ? Sr11 Sr 0.71972(8) 0.34256(5) 0.15101(6) Uani 0.0197(2) 2 1 d ? ? ? Sr12 Sr 0.05373(8) 0.17209(5) 0.15907(6) Uani 0.0195(2) 2 1 d ? ? ? O1 O 0.5581(6) 0.9116(4) 0.6442(5) Uani 0.0310(19) 2 1 d ? ? ? O2 O 0.8883(5) 0.7460(4) 0.6484(4) Uani 0.0233(18) 2 1 d ? ? ? O3 O 0.2175(5) 0.5739(4) 0.6596(4) Uani 0.0266(18) 2 1 d ? ? ? O4 O 0.5506(6) 0.4317(4) 0.6725(4) Uani 0.0283(19) 2 1 d ? ? ? O5 O 0.8863(6) 0.2686(4) 0.6840(4) Uani 0.0273(18) 2 1 d ? ? ? O6 O 0.2079(6) 0.1227(5) 0.6777(5) Uani 0.044(2) 2 1 d ? ? ? O7 O 0.5487(6) 0.1842(4) 0.8312(5) Uani 0.039(2) 2 1 d ? ? ? O8 O 0.8972(6) 0.0181(4) 0.8283(4) Uani 0.0244(18) 2 1 d ? ? ? O9 O 0.2075(5) 0.8379(4) 0.8451(4) Uani 0.0200(17) 2 1 d ? ? ? O10 O 0.5555(6) 0.6722(4) 0.8354(5) Uani 0.038(2) 2 1 d ? ? ? O11 O 0.8780(6) 0.5053(4) 0.8305(4) Uani 0.0284(19) 2 1 d ? ? ? O12 O 0.2140(6) 0.3378(4) 0.8372(4) Uani 0.033(2) 2 1 d ? ? ? O13 O 0.3640(6) 0.9772(4) 0.8592(5) Uani 0.033(2) 2 1 d ? ? ? O14 O 0.6912(6) 0.8194(4) 0.8830(6) Uani 0.050(3) 2 1 d ? ? ? O15 O 0.6794(6) 0.3142(4) 0.9254(5) Uani 0.042(2) 2 1 d ? ? ? O16 O 0.0047(5) 0.1471(4) 0.9471(4) Uani 0.0223(17) 2 1 d ? ? ? O17 O 0.0242(14) 0.6417(10) 0.8702(11) Uiso 0.027(3) 2 0.5 d ? ? ? O18 O 0.3560(13) 0.4746(9) 0.8905(10) Uiso 0.017(3) 2 0.5 d ? ? ? O19 O 0.0179(14) 0.6484(10) 0.9076(11) Uiso 0.027(4) 2 0.5 d ? ? ? O20 O 0.3481(14) 0.4793(10) 0.9267(10) Uiso 0.024(3) 2 0.5 d ? ? ? O21 O 0.6921(6) 0.5570(4) 0.5724(5) Uani 0.039(2) 2 1 d ? ? ? O22 O 0.0258(5) 0.3911(3) 0.5769(4) Uani 0.0255(18) 2 1 d ? ? ? O23 O 0.3692(5) 0.2274(4) 0.5711(4) Uani 0.0274(18) 2 1 d ? ? ? O24 O 0.6843(6) 0.0673(4) 0.6140(5) Uani 0.034(2) 2 1 d ? ? ? O25 O 0.0218(6) 0.9003(4) 0.6167(5) Uani 0.033(2) 2 1 d ? ? ? O26 O 0.3476(6) 0.7279(4) 0.6336(5) Uani 0.037(2) 2 1 d ? ? ? O27 O 0.7022(6) 0.9434(4) 0.4807(4) Uani 0.037(2) 2 1 d ? ? ? O28 O 0.0499(6) 0.7702(4) 0.4961(4) Uani 0.040(2) 2 1 d ? ? ? O29 O 0.3570(7) 0.6122(4) 0.4948(5) Uani 0.050(2) 2 1 d ? ? ? O30 O 0.4843(7) 0.2314(6) 0.0032(5) Uani 0.088(4) 2 1 d ? ? ? O31 O 0.7923(6) 0.0515(4) 0.9979(4) Uani 0.0329(19) 2 1 d ? ? ? O32 O 0.8428(13) 0.5561(10) 0.0030(11) Uiso 0.045(4) 2 0.5 d ? ? ? O33 O 0.1556(13) 0.3912(9) 0.0057(10) Uiso 0.036(3) 2 0.5 d ? ? ? B1 B 0.6430(9) 0.9751(7) 0.5839(8) Uani 0.023(3) 2 1 d ? ? ? B2 B 0.9808(9) 0.8046(7) 0.5889(7) Uani 0.016(3) 2 1 d ? ? ? B3 B 0.3034(9) 0.6363(6) 0.5995(7) Uani 0.015(3) 2 1 d ? ? ? B4 B 0.6285(10) 0.4676(7) 0.5849(7) Uani 0.021(3) 2 1 d ? ? ? B5 B 0.9570(9) 0.3032(6) 0.5922(7) Uani 0.017(3) 2 1 d ? ? ? B6 B 0.2945(10) 0.1412(6) 0.5899(7) Uani 0.018(3) 2 1 d ? ? ? B7 B 0.2588(9) 0.9162(7) 0.9012(8) Uani 0.019(3) 2 1 d ? ? ? B8 B 0.5902(9) 0.7493(6) 0.9022(7) Uani 0.015(3) 2 1 d ? ? ? B9 B 0.9167(9) 0.5767(7) 0.9018(7) Uani 0.018(3) 2 1 d ? ? ? B10 B 0.2447(9) 0.4102(6) 0.9114(7) Uani 0.018(3) 2 1 d ? ? ? B11 B 0.5785(10) 0.2440(7) 0.9194(7) Uani 0.018(3) 2 1 d ? ? ? B12 B 0.9062(9) 0.0735(6) 0.9230(7) Uani 0.016(3) 2 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Sr1 Sr 0.0176(4) 0.0190(4) 0.0260(4) 0.0004(3) 0.0014(3) 0.0043(3) Sr2 Sr 0.0190(4) 0.0143(4) 0.0255(4) 0.0015(3) 0.0031(3) 0.0014(3) Sr3 Sr 0.0195(4) 0.0142(4) 0.0464(5) 0.0021(3) 0.0031(4) 0.0038(3) Sr4 Sr 0.0196(4) 0.0202(4) 0.0308(4) 0.0029(3) 0.0034(3) 0.0002(3) Sr5 Sr 0.0175(4) 0.0173(4) 0.0311(4) 0.0031(3) 0.0035(3) 0.0003(3) Sr6 Sr 0.0201(4) 0.0211(4) 0.0324(4) 0.0025(3) 0.0055(3) 0.0062(3) Sr7 Sr 0.0174(4) 0.0164(4) 0.0290(4) 0.0001(3) -0.0003(3) -0.0042(3) Sr8 Sr 0.0211(4) 0.0186(4) 0.0232(4) 0.0023(3) 0.0010(3) -0.0046(3) Sr9 Sr 0.0219(4) 0.0190(4) 0.0222(4) 0.0025(3) -0.0023(3) -0.0018(3) Sr10 Sr 0.0199(4) 0.0169(4) 0.0235(4) 0.0039(3) -0.0005(3) -0.0028(3) Sr11 Sr 0.0210(4) 0.0165(4) 0.0216(4) 0.0017(3) -0.0011(3) -0.0032(3) Sr12 Sr 0.0181(4) 0.0190(4) 0.0214(4) 0.0020(3) -0.0002(3) -0.0018(3) O1 O 0.031(3) 0.025(3) 0.037(3) 0.002(3) 0.005(3) -0.001(3) O2 O 0.021(3) 0.026(3) 0.023(3) -0.001(3) 0.004(2) -0.005(2) O3 O 0.026(3) 0.025(3) 0.029(3) 0.001(3) 0.005(3) 0.007(2) O4 O 0.024(3) 0.042(4) 0.019(3) 0.003(3) -0.001(2) 0.000(3) O5 O 0.031(3) 0.036(3) 0.015(3) -0.002(3) 0.006(2) -0.007(2) O6 O 0.031(4) 0.072(5) 0.029(3) -0.015(3) 0.011(3) -0.007(3) O7 O 0.057(4) 0.023(3) 0.035(4) -0.001(3) -0.014(3) -0.012(3) O8 O 0.033(3) 0.024(3) 0.017(3) -0.003(3) 0.007(2) -0.002(2) O9 O 0.023(3) 0.014(3) 0.023(3) 0.001(2) 0.001(2) -0.003(2) O10 O 0.050(4) 0.027(3) 0.036(4) -0.006(3) -0.012(3) -0.007(3) O11 O 0.032(3) 0.013(3) 0.040(4) -0.002(3) -0.011(3) -0.009(3) O12 O 0.041(4) 0.027(3) 0.032(3) 0.005(3) -0.004(3) -0.009(3) O13 O 0.020(3) 0.022(3) 0.056(4) -0.005(3) 0.004(3) -0.003(3) O14 O 0.027(4) 0.015(3) 0.107(6) -0.006(3) -0.002(4) 0.006(3) O15 O 0.033(4) 0.014(3) 0.077(5) -0.005(3) -0.005(3) 0.006(3) O16 O 0.020(3) 0.019(3) 0.028(3) -0.005(2) -0.003(2) -0.005(2) O21 O 0.035(4) 0.028(3) 0.052(4) -0.004(3) -0.001(3) 0.005(3) O22 O 0.027(3) 0.011(3) 0.039(3) -0.003(2) 0.009(3) -0.002(2) O23 O 0.023(3) 0.025(3) 0.034(3) -0.006(3) 0.000(2) 0.000(2) O24 O 0.030(3) 0.011(3) 0.061(4) -0.005(3) 0.006(3) -0.013(3) O25 O 0.033(4) 0.021(3) 0.047(4) 0.003(3) 0.000(3) -0.009(3) O26 O 0.032(4) 0.014(3) 0.066(4) -0.009(3) 0.000(3) -0.010(3) O27 O 0.057(4) 0.024(3) 0.031(3) -0.007(3) 0.019(3) -0.005(3) O28 O 0.052(4) 0.039(4) 0.029(3) -0.009(3) 0.020(3) -0.010(3) O29 O 0.080(5) 0.037(4) 0.034(4) 0.004(4) 0.018(3) -0.014(3) O30 O 0.073(6) 0.146(8) 0.048(5) 0.026(6) 0.037(4) -0.008(5) O31 O 0.035(4) 0.038(3) 0.025(3) -0.016(3) 0.006(3) -0.013(3) B1 B 0.014(5) 0.026(5) 0.030(5) 0.006(4) -0.005(4) -0.003(4) B2 B 0.021(5) 0.017(5) 0.010(4) 0.006(4) 0.000(4) 0.000(3) B3 B 0.014(5) 0.013(4) 0.018(4) -0.001(4) -0.002(4) 0.001(3) B4 B 0.023(5) 0.024(5) 0.016(5) 0.005(4) -0.003(4) -0.002(4) B5 B 0.021(5) 0.011(4) 0.019(4) 0.006(4) -0.004(4) -0.002(4) B6 B 0.027(5) 0.012(4) 0.016(4) 0.007(4) 0.000(4) -0.008(4) B7 B 0.012(5) 0.017(5) 0.028(5) -0.004(4) 0.006(4) -0.005(4) B8 B 0.009(4) 0.019(5) 0.017(4) 0.003(4) -0.008(3) -0.003(4) B9 B 0.018(5) 0.019(5) 0.018(4) -0.007(4) -0.001(4) -0.002(4) B10 B 0.020(5) 0.013(4) 0.022(5) 0.005(4) 0.007(4) 0.000(4) B11 B 0.023(5) 0.023(5) 0.010(4) 0.006(4) 0.004(4) 0.001(4) B12 B 0.021(5) 0.006(4) 0.022(5) 0.002(4) -0.006(4) -0.002(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O27 B1 ? ? 1.437(11) ? O27 B6 ? 2_666 1.416(10) ? O28 B2 ? 1_455 1.388(10) ? O28 B5 ? 2_666 1.445(10) ? O29 B3 ? ? 1.401(10) ? O29 B4 ? 2_666 1.446(11) ? O30 B8 ? 2_666 1.375(11) ? O30 B11 ? 1_554 1.360(11) ? O31 B7 ? 2_667 1.384(10) ? O31 B12 ? ? 1.438(10) ? O32 B9 ? 1_554 1.425(15) ? O32 B10 ? 2_666 1.415(16) ? O33 B9 ? 2_666 1.390(15) ? O33 B10 ? 1_554 1.435(15) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag B1 O27 B6 ? ? 2_666 141.1(7) ? B2 O28 B5 1_455 ? 2_666 144.0(7) ? B3 O29 B4 ? ? 2_666 144.5(7) ? B8 O30 B11 2_666 ? 1_554 159.9(8) ? B7 O31 B12 2_667 ? ? 139.7(6) ? B9 O32 B10 1_554 ? 2_666 149.2(11) ? B9 O33 B10 2_666 ? 1_554 151.6(11) ? data_Iv _chemical_formula_sum 'B2 O5 Sr2' _chemical_formula_weight 276.9 _chemical_absolute_configuration ? _space_group_crystal_system triclinic _space_group_ssg_name P-1(\a\b\g)0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,-x3,-x4 _cell_length_a 3.9001(11) _cell_length_b 5.3685(7) _cell_length_c 11.8671(16) _cell_angle_alpha 89.994(11) _cell_angle_beta 92.008(11) _cell_angle_gamma 90.038(11) _cell_volume 248.32(8) loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.7381(9) 1 0 0 0 1 0 0 0 1 2 0.2619(9) -1 0 0 0 1 0 0 0 -1 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 -0.166667 0.333333 0.000000 _jana_cell_commen_supercell_matrix_1_1 2 _jana_cell_commen_supercell_matrix_1_2 -2 _jana_cell_commen_supercell_matrix_2_1 1 _jana_cell_commen_supercell_matrix_2_2 2 _jana_cell_commen_supercell_matrix_3_3 1 _cell_formula_units_Z 2 _cell_measurement_reflns_used 2199 _cell_measurement_theta_min 4.15 _cell_measurement_theta_max 27.62 _cell_measurement_temperature 583 _exptl_crystal_type_of_structure cryst _exptl_crystal_density_diffrn 3.7028 _exptl_crystal_F_000 252 _exptl_absorpt_coefficient_mu 21.549 _exptl_crystal_size_max 0.269 _exptl_crystal_size_mid 0.145 _exptl_crystal_size_min 0.105 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.037 _exptl_absorpt_correction_T_max 0.186 _diffrn_ambient_temperature 295 _diffrn_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, AtlasS2, Gemini ultra' _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.1783 _diffrn_measurement_method '\w scans' _diffrn_reflns_number 42872 _diffrn_reflns_theta_min 3.44 _diffrn_reflns_theta_max 27.97 _diffrn_reflns_theta_full 27.58 _diffrn_measured_fraction_theta_max 0.95 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0618 _diffrn_reflns_av_unetI/netI 0.0609 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_index_m_1_min -3 _diffrn_reflns_limit_index_m_1_max 3 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 11221 _reflns_number_gt 4809 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0412 _refine_ls_wR_factor_gt 0.0423 _refine_ls_R_factor_all 0.1317 _refine_ls_wR_factor_ref 0.0601 _refine_ls_goodness_of_fit_ref 1.15 _refine_ls_goodness_of_fit_gt 1.26 _refine_ls_number_reflns 11221 _refine_ls_number_parameters 366 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_shift/su_max 0.0140 _refine_ls_shift/su_mean 0.0006 _refine_diff_density_max 1.15 _refine_diff_density_min -1.12 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 790(30) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Sr -1.5307 3.2498 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _computing_cell_refinement 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Sr1 Sr 1.22906(9) 0.90884(7) 0.35769(3) Uani 0.02280(11) 2 1 d ? ? ? Sr2 Sr 0.76227(9) 0.40663(6) 0.14340(3) Uani 0.02036(11) 2 1 d ? ? ? O1a O 1.2515(6) 0.4030(5) 0.66439(19) Uani 0.0289(8) 2 1 d ? ? ? O1b O 0.7483(7) 0.8992(6) 0.8355(2) Uani 0.0308(9) 2 1 d ? ? ? O2a O 0.7471(14) 0.3294(9) 0.8807(5) Uani 0.050(2) 2 0.3333 d ? ? ? O2a' O 0.7177(12) 0.2994(8) 0.9445(4) Uani 0.0263(14) 2 0.3333 d ? ? ? O2a'' O 0.766(3) 0.306(2) 0.8874(8) Uiso 0.022(2) 2 0.1667 d ? ? ? O2a''' O 0.740(3) 0.308(2) 0.9229(9) Uiso 0.024(2) 2 0.1667 d ? ? ? O2b O 1.2759(9) 0.8149(6) 0.5728(3) Uani 0.0293(11) 2 0.5 d ? ? ? O2b' O 1.2372(9) 0.8119(6) 0.6238(3) Uani 0.0345(12) 2 0.5 d ? ? ? O3a O 0.5130(9) 0.5857(7) 0.4911(3) Uani 0.0405(13) 2 0.5 d ? ? ? O3b O 0.4959(13) -0.0735(10) 0.0013(4) Uani 0.067(2) 2 0.3333 d ? ? ? O3b' O 0.549(3) -0.0540(16) 0.0042(9) Uiso 0.045(2) 2 0.1667 d ? ? ? B1 B 1.3265(10) 0.5775(8) 0.5898(3) Uani 0.0178(12) 2 1 d ? ? ? B2 B 0.6755(10) 0.0717(8) 0.9097(3) Uani 0.0172(11) 2 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Sr1 Sr 0.01688(19) 0.01957(19) 0.03197(19) 0.00114(14) 0.00123(13) 0.00408(15) Sr2 Sr 0.01757(19) 0.01963(19) 0.02392(17) 0.00163(14) 0.00149(13) -0.00292(13) O1a O 0.0305(15) 0.0308(14) 0.0256(13) -0.0048(12) 0.0049(11) 0.0011(11) O1b O 0.0358(17) 0.0261(15) 0.0305(15) 0.0075(13) 0.0002(12) -0.0092(12) O2a O 0.031(4) 0.019(3) 0.100(5) 0.000(2) -0.006(3) 0.008(3) O2a' O 0.028(2) 0.016(2) 0.035(3) 0.0011(16) -0.0035(19) -0.0026(18) O2b O 0.030(2) 0.0173(17) 0.041(2) 0.0013(14) 0.0022(15) 0.0017(15) O2b' O 0.030(2) 0.0172(17) 0.057(2) 0.0056(14) 0.0075(17) -0.0078(16) O3a O 0.055(3) 0.0363(19) 0.0315(19) 0.0130(17) 0.0214(18) 0.0036(15) O3b O 0.067(5) 0.095(5) 0.039(3) -0.021(4) 0.027(3) 0.005(3) B1 B 0.014(2) 0.021(2) 0.0182(18) 0.0031(17) -0.0006(14) -0.0029(17) B2 B 0.017(2) 0.017(2) 0.0182(17) 0.0011(16) 0.0017(14) -0.0010(16) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 3 3 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Sr2 0.42 1 O2a 0.8333 0.3333 O2a' 0.167 0.3333 O2a'' 0.5 0.3333 O2a''' 0.5 0.3333 O2b 0.37 0.5 O2b' 0.87 0.5 O3a 0.75 0.5 O3b 0.1669 0.3333 O3b' 0.5 0.3333 B2 0.49 1 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Sr1x1 Sr1 x 1 Sr1y1 Sr1 y 1 Sr1z1 Sr1 z 1 Sr1x2 Sr1 x 2 Sr1y2 Sr1 y 2 Sr1z2 Sr1 z 2 Sr1x3 Sr1 x 3 Sr1y3 Sr1 y 3 Sr1z3 Sr1 z 3 O1ax1 O1a x 1 O1ay1 O1a y 1 O1az1 O1a z 1 O1ax2 O1a x 2 O1ay2 O1a y 2 O1az2 O1a z 2 O1ax3 O1a x 3 O1ay3 O1a y 3 O1az3 O1a z 3 O1bx1 O1b x 1 O1by1 O1b y 1 O1bz1 O1b z 1 O1bx2 O1b x 2 O1by2 O1b y 2 O1bz2 O1b z 2 B1x1 B1 x 1 B1y1 B1 y 1 B1z1 B1 z 1 B1x2 B1 x 2 B1y2 B1 y 2 B1z2 B1 z 2 B1x3 B1 x 3 B1y3 B1 y 3 B1z3 B1 z 3 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Sr1x1 0.01058(9) -0.00785(10) Sr1y1 -0.01470(6) 0.00751(7) Sr1z1 -0.00272(3) -0.00003(3) Sr1x2 -0.00026(12) -0.00645(12) Sr1y2 0.00038(8) 0.00380(8) Sr1z2 0.00024(4) -0.00621(4) Sr1x3 0 0.00084(10) Sr1y3 0 -0.00592(7) Sr1z3 0 -0.00223(3) O1ax1 -0.0144(7) -0.0457(7) O1ay1 0.0137(5) 0.0351(5) O1az1 -0.0042(2) 0.0193(2) O1ax2 -0.0058(8) -0.0213(8) O1ay2 0.0003(5) 0.0064(5) O1az2 -0.0025(2) 0.0056(2) O1ax3 0 -0.0253(6) O1ay3 0 0.0135(4) O1az3 0 0.00131(19) O1bx1 -0.0038(7) -0.0058(7) O1by1 0.0061(11) 0.0239(15) O1bz1 0.0035(5) -0.0090(7) O1bx2 0.0032(9) 0.0021(8) O1by2 -0.0024(11) 0.0181(7) O1bz2 -0.0013(5) -0.0067(3) B1x1 0.0041(11) -0.0219(11) B1y1 0.0127(8) -0.0101(8) B1z1 -0.0029(3) -0.0014(3) B1x2 0.0011(13) -0.0054(13) B1y2 0.0003(9) -0.0019(9) B1z2 -0.0043(4) 0.0042(4) B1x3 0 0.002(2) B1y3 0 -0.0031(14) B1z3 0 -0.0039(6) loop_ _jana_atom_site_displace_Legendre_atom_site_label _jana_atom_site_displace_Legendre_axis _jana_atom_site_displace_Legendre_param_order _jana_atom_site_displace_Legendre_param_coeff Sr2 x 1 0.0082(3) Sr2 y 1 0.0263(2) Sr2 z 1 -0.03208(8) Sr2 x 2 0.0052(2) Sr2 y 2 0.00195(16) Sr2 z 2 0.00472(8) Sr2 x 3 0.0081(7) Sr2 y 3 0.0132(5) Sr2 z 3 0.0030(2) Sr2 x 4 -0.0128(4) Sr2 y 4 0.0039(3) Sr2 z 4 0.00617(13) Sr2 x 5 0.0099(9) Sr2 y 5 0.0034(6) Sr2 z 5 -0.0089(3) Sr2 x 6 0 Sr2 y 6 0 Sr2 z 6 0 O2a x 1 0.027(2) O2a y 1 -0.0110(14) O2a z 1 -0.0233(7) O2a x 2 0 O2a y 2 0 O2a z 2 0 O2a' x 1 0.012(2) O2a' y 1 0.0103(13) O2a' z 1 -0.0211(7) O2a' x 2 0 O2a' y 2 0 O2a' z 2 0 O2a'' x 1 -0.006(5) O2a'' y 1 0.005(3) O2a'' z 1 -0.0205(12) O2a'' x 2 0 O2a'' y 2 0 O2a'' z 2 0 O2a''' x 1 -0.003(5) O2a''' y 1 0.004(4) O2a''' z 1 -0.0162(12) O2a''' x 2 0 O2a''' y 2 0 O2a''' z 2 0 O2b x 1 -0.0134(15) O2b y 1 -0.0163(10) O2b z 1 0.0029(5) O2b x 2 0.013(3) O2b y 2 0.0109(17) O2b z 2 -0.0079(8) O2b' x 1 0.0018(17) O2b' y 1 0.0177(10) O2b' z 1 -0.0186(6) O2b' x 2 -0.014(3) O2b' y 2 -0.0202(18) O2b' z 2 0.0107(9) O3a x 1 0.0494(18) O3a y 1 0.0072(11) O3a z 1 -0.0068(5) O3a x 2 -0.087(3) O3a y 2 -0.0043(18) O3a z 2 -0.0118(8) O3b x 1 0.022(2) O3b y 1 0.0483(17) O3b z 1 0.0056(7) O3b x 2 0 O3b y 2 0 O3b z 2 0 B2 x 1 0.011(3) B2 y 1 0.016(2) B2 z 1 -0.0145(10) B2 x 2 0.004(3) B2 y 2 -0.0010(18) B2 z 2 0.0030(8) B2 x 3 -0.010(8) B2 y 3 -0.016(6) B2 z 3 0.004(2) B2 x 4 0.008(5) B2 y 4 -0.016(3) B2 z 4 -0.0052(15) B2 x 5 -0.004(11) B2 y 5 -0.024(7) B2 z 5 -0.001(3) B2 x 6 0 B2 y 6 0 B2 z 6 0 loop_ _atom_site_displace_special_func_atom_site_label _atom_site_displace_special_func_sawtooth_ax _atom_site_displace_special_func_sawtooth_ay _atom_site_displace_special_func_sawtooth_az _atom_site_displace_special_func_sawtooth_c _atom_site_displace_special_func_sawtooth_w O1b 0.001 0.029(3) -0.0097(11) 0.54 1 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id Sr1U111 Sr1 U11 1 Sr1U221 Sr1 U22 1 Sr1U331 Sr1 U33 1 Sr1U121 Sr1 U12 1 Sr1U131 Sr1 U13 1 Sr1U231 Sr1 U23 1 Sr1U112 Sr1 U11 2 Sr1U222 Sr1 U22 2 Sr1U332 Sr1 U33 2 Sr1U122 Sr1 U12 2 Sr1U132 Sr1 U13 2 Sr1U232 Sr1 U23 2 Sr1U113 Sr1 U11 3 Sr1U223 Sr1 U22 3 Sr1U333 Sr1 U33 3 Sr1U123 Sr1 U12 3 Sr1U133 Sr1 U13 3 Sr1U233 Sr1 U23 3 O1aU111 O1a U11 1 O1aU221 O1a U22 1 O1aU331 O1a U33 1 O1aU121 O1a U12 1 O1aU131 O1a U13 1 O1aU231 O1a U23 1 O1aU112 O1a U11 2 O1aU222 O1a U22 2 O1aU332 O1a U33 2 O1aU122 O1a U12 2 O1aU132 O1a U13 2 O1aU232 O1a U23 2 O1aU113 O1a U11 3 O1aU223 O1a U22 3 O1aU333 O1a U33 3 O1aU123 O1a U12 3 O1aU133 O1a U13 3 O1aU233 O1a U23 3 O1bU111 O1b U11 1 O1bU221 O1b U22 1 O1bU331 O1b U33 1 O1bU121 O1b U12 1 O1bU131 O1b U13 1 O1bU231 O1b U23 1 O1bU112 O1b U11 2 O1bU222 O1b U22 2 O1bU332 O1b U33 2 O1bU122 O1b U12 2 O1bU132 O1b U13 2 O1bU232 O1b U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Sr1U111 0.0006(2) 0.0006(2) Sr1U221 -0.0020(2) 0.00134(20) Sr1U331 -0.0027(2) -0.0047(2) Sr1U121 0.00021(15) -0.00144(15) Sr1U131 -0.00146(16) -0.00047(17) Sr1U231 0.00072(16) 0.00150(17) Sr1U112 -0.0005(3) 0.0013(3) Sr1U222 -0.0007(2) 0.0011(2) Sr1U332 -0.0073(3) -0.0014(3) Sr1U122 -0.00037(18) -0.00090(19) Sr1U132 0.0005(2) -0.0006(2) Sr1U232 -0.0025(2) -0.0001(2) Sr1U113 0 -0.0002(2) Sr1U223 0 -0.00125(20) Sr1U333 0 0.0023(2) Sr1U123 0 -0.00012(15) Sr1U133 0 -0.00067(16) Sr1U233 0 -0.00006(17) O1aU111 0.005(2) 0.0082(19) O1aU221 0.0032(18) 0.0074(18) O1aU331 0.0066(18) -0.0051(16) O1aU121 -0.0034(14) -0.0052(14) O1aU131 0.0051(14) 0.0019(14) O1aU231 -0.0012(14) -0.0016(14) O1aU112 -0.004(2) 0.005(2) O1aU222 0.0017(19) 0.0003(18) O1aU332 0.0091(18) 0.0004(18) O1aU122 0.0018(16) -0.0038(14) O1aU132 0.0016(15) 0.0020(15) O1aU232 0.0035(15) 0.0023(14) O1aU113 0 0.0053(17) O1aU223 0 0.0048(15) O1aU333 0 -0.0007(14) O1aU123 0 -0.0061(11) O1aU133 0 -0.0007(12) O1aU233 0 -0.0008(12) O1bU111 -0.0007(18) 0.0042(19) O1bU221 0.0001(16) 0.0054(16) O1bU331 -0.0104(16) 0.0028(17) O1bU121 -0.0002(13) 0.0006(13) O1bU131 0.0020(13) 0.0009(14) O1bU231 0.0060(12) -0.0039(13) O1bU112 -0.008(2) 0.015(3) O1bU222 -0.0020(18) 0.0011(19) O1bU332 -0.0042(20) 0.0053(19) O1bU122 -0.0010(16) 0.0022(16) O1bU132 0.0033(16) -0.0030(17) O1bU232 0.0053(15) -0.0041(15) loop_ _jana_atom_site_U_Legendre_atom_site_label _jana_atom_site_U_Legendre_tens_elem _jana_atom_site_U_Legendre_param_order _jana_atom_site_U_Legendre_param_coeff Sr2 U11 1 0.0009(3) Sr2 U22 1 0.0027(3) Sr2 U33 1 -0.0030(3) Sr2 U12 1 0.0009(2) Sr2 U13 1 0.0001(2) Sr2 U23 1 0.0000(2) Sr2 U11 2 0.0006(5) Sr2 U22 2 -0.0028(4) Sr2 U33 2 0.0062(5) Sr2 U12 2 -0.0007(3) Sr2 U13 2 0.0027(4) Sr2 U23 2 -0.0017(4) Sr2 U11 3 0.0002(6) Sr2 U22 3 0.0005(5) Sr2 U33 3 -0.0048(5) Sr2 U12 3 -0.0011(4) Sr2 U13 3 0.0013(4) Sr2 U23 3 0.0006(4) Sr2 U11 4 -0.0011(9) Sr2 U22 4 -0.0034(8) Sr2 U33 4 0.0058(8) Sr2 U12 4 0.0019(6) Sr2 U13 4 0.0031(6) Sr2 U23 4 -0.0024(7) O2a U11 1 -0.005(6) O2a U22 1 -0.005(4) O2a U33 1 -0.046(7) O2a U12 1 -0.003(4) O2a U13 1 0.012(5) O2a U23 1 -0.009(4) O2a U11 2 0 O2a U22 2 0 O2a U33 2 0 O2a U12 2 0 O2a U13 2 0 O2a U23 2 0 O2a' U11 1 0 O2a' U22 1 0 O2a' U33 1 0.049(5) O2a' U12 1 0 O2a' U13 1 0 O2a' U23 1 0 O2a' U11 2 0 O2a' U22 2 0 O2a' U33 2 0 O2a' U12 2 0 O2a' U13 2 0 O2a' U23 2 0 O3b U11 1 0.033(8) O3b U22 1 0.108(8) O3b U33 1 0.018(6) O3b U12 1 -0.019(6) O3b U13 1 0.024(5) O3b U23 1 0.019(5) O3b U11 2 0 O3b U22 2 0 O3b U33 2 0 O3b U12 2 0 O3b U13 2 0 O3b U23 2 0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag B1 O1a ? ? 1.361(14) 1.354(14) 1.371(14) ? B1 O2b ? ? 1.337(14) 1.318(15) 1.362(15) ? B1 O2b' ? ? 1.340(15) 1.318(15) 1.363(15) ? B1 O3a ? 1_6555 1.405(15) 1.391(16) 1.427(16) ? B1 O3a ? 2_7665 1.437(15) 1.412(16) 1.450(16) ? B2 O1b ? 1_5455 1.33(7) 1.31(8) 1.35(8) ? B2 O2a ? ? 1.35(7) 1.33(8) 1.38(8) ? B2 O2a' ? ? 1.34(7) 1.34(7) 1.35(7) ? B2 O2a'' ? ? 1.38(8) 1.35(8) 1.40(8) ? B2 O2a''' ? ? 1.33(8) 1.32(8) 1.33(8) ? B2 O3b ? 1_5565 1.40(7) 1.35(8) 1.45(8) ? B2 O3b ? 2_6565 1.38(7) 1.37(8) 1.39(8) ? B2 O3b' ? 1_5565 1.43(8) 1.39(8) 1.47(8) ? B2 O3b' ? 2_6565 1.40(8) 1.36(8) 1.44(8) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag O1a B1 O2b ? ? ? 127.5(10) 124.8(10) 129.7(10) ? O1a B1 O2b' ? ? ? 124.5(10) 123.9(10) 125.3(10) ? O1a B1 O3a ? ? 1_6555 122.0(10) 120.2(10) 123.3(10) ? O1a B1 O3a ? ? 2_7665 110.5(9) 109.7(9) 111.8(9) ? O2b B1 O3a ? ? 2_7665 122.0(10) 120.6(10) 123.4(10) ? O2b' B1 O3a ? ? 1_6555 113.4(10) 112.7(9) 114.4(10) ? O1b B2 O2a 1_5455 ? ? 124(6) 122(6) 127(5) ? O1b B2 O2a' 1_5455 ? ? 126(6) 125(5) 128(6) ? O1b B2 O2a'' 1_5455 ? ? 118(6) 116(5) 120(6) ? O1b B2 O2a''' 1_5455 ? ? 136(6) 135(6) 138(6) ? O1b B2 O3b 1_5455 ? 1_5565 113(5) 111(5) 114(5) ? O1b B2 O3b 1_5455 ? 2_6565 123(5) 121(5) 126(6) ? O1b B2 O3b' 1_5455 ? 1_5565 106(5) 106(5) 107(5) ? O1b B2 O3b' 1_5455 ? 2_6565 127(6) 127(6) 128(6) ? O2a B2 O3b ? ? 2_6565 112(5) 112(5) 113(5) ? O2a' B2 O3b ? ? 1_5565 121(5) 121(5) 121(5) ? O2a'' B2 O2a''' ? ? ? 18.9(14) 18.2(14) 19.6(14) ? O2a'' B2 O3b' ? ? 1_5565 135(6) 133(6) 137(6) ? O2a'' B2 O3b' ? ? 2_6565 113(5) 111(5) 114(5) ? O2a''' B2 O3b' ? ? 1_5565 116(5) 115(5) 117(5) ? O2a''' B2 O3b' ? ? 2_6565 96(5) 95(5) 97(5) ? O3b' B2 O3b' 1_5565 ? 2_6565 28.6(16) 27.8(15) 29.5(17) ? data_v _chemical_formula_sum 'B2 O5 Sr2' _chemical_formula_weight 276.9 _chemical_absolute_configuration ? _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ycb' _space_group_IT_number 14 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9125 _cell_length_b 5.3699 _cell_length_c 11.8732 _cell_angle_alpha 90 _cell_angle_beta 91.849 _cell_angle_gamma 90 _cell_volume 249.3229 _cell_formula_units_Z 2 _cell_measurement_reflns_used 939 _cell_measurement_theta_min 4.15 _cell_measurement_theta_max 27.16 _cell_measurement_temperature 668 _exptl_crystal_type_of_structure cryst _exptl_crystal_density_diffrn 3.6878 _exptl_crystal_F_000 252 _exptl_absorpt_coefficient_mu 21.613 _exptl_crystal_size_max 0.222 _exptl_crystal_size_mid 0.079 _exptl_crystal_size_min 0.011 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.103 _exptl_absorpt_correction_T_max 0.773 _diffrn_ambient_temperature 295 _diffrn_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, AtlasS2, Gemini ultra' _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.1783 _diffrn_measurement_method '\w scans' _diffrn_reflns_number 2432 _diffrn_reflns_theta_min 3.43 _diffrn_reflns_theta_max 28.22 _diffrn_reflns_theta_full 27.41 _diffrn_measured_fraction_theta_max 0.94 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0477 _diffrn_reflns_av_unetI/netI 0.0438 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 572 _reflns_number_gt 463 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0299 _refine_ls_wR_factor_gt 0.0306 _refine_ls_R_factor_all 0.0443 _refine_ls_wR_factor_ref 0.0355 _refine_ls_goodness_of_fit_ref 1.25 _refine_ls_goodness_of_fit_gt 1.22 _refine_ls_number_reflns 572 _refine_ls_number_parameters 56 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_shift/su_max 0.0038 _refine_ls_shift/su_mean 0.0003 _refine_diff_density_max 0.59 _refine_diff_density_min -0.51 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 50(50) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Sr -1.5307 3.2498 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)' _computing_cell_refinement 'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Sr Sr 1.23349(13) 0.90193(10) 0.35875(5) Uani 0.0300(2) 4 1 d ? ? ? O1 O 1.2538(11) 0.4053(8) 0.6668(4) Uani 0.0435(16) 4 1 d ? ? ? O2 O 0.763(7) 0.325(5) 0.8816(15) Uani 0.044(6) 4 0.5 d ? ? ? O2' O 0.731(6) 0.312(5) 0.9255(13) Uani 0.030(5) 4 0.5 d ? ? ? O3 O 0.527(5) 0.5691(16) 0.4976(13) Uani 0.058(4) 4 0.5 d ? ? ? B B 1.3272(17) 0.5774(12) 0.5902(6) Uani 0.024(2) 4 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Sr Sr 0.0193(4) 0.0256(4) 0.0449(5) -0.0020(2) 0.0004(3) 0.0076(3) O1 O 0.044(3) 0.040(3) 0.046(3) -0.015(2) 0.001(2) 0.014(2) O2 O 0.033(7) 0.015(5) 0.084(16) 0.001(4) 0.015(12) 0.015(11) O2' O 0.024(8) 0.022(6) 0.043(9) 0.000(5) -0.002(7) 0.010(7) O3 O 0.090(9) 0.048(8) 0.039(5) -0.008(9) 0.044(5) -0.003(8) B B 0.019(3) 0.025(3) 0.027(4) 0.003(3) 0.002(3) 0.002(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Sr O1 ? 3_766 2.532(4) ? Sr O1 ? 3_866 2.623(4) ? Sr O1 ? 4_564 2.506(5) ? Sr O2 ? 2_756 3.110(18) ? Sr O2 ? 3_766 3.104(19) ? Sr O2 ? 4_564 2.38(3) ? Sr O2 ? 4_664 2.54(3) ? Sr O2' ? 2_756 2.605(16) ? Sr O2' ? 4_564 2.64(2) ? Sr O2' ? 4_664 2.58(2) ? Sr O3 ? 1_655 2.666(14) ? Sr O3 ? 3_766 3.175(12) ?