B-IncStrDB
Home
(current)
Explore the database
Validate CIF
Report an error
About us
Log in
Download CIF
#\#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 : 27/09/2015' _journal_date_recd_electronic 2015-05-05 _journal_date_from_coeditor 2015-10-19 _journal_date_accepted 2015-10-19 _journal_date_printers_first 2015-12-31 _journal_date_proofs_out 2016-01-06 _journal_date_proofs_in 2016-02-08 _journal_coeditor_code BP5081 _journal_paper_doi https://doi.org/10.1107/S2052520615019733 _journal_techeditor_code B151973 _iucr_compatibility_tag ACTA95 _journal_paper_category FA _journal_coden_ASTM ASBSDK _journal_coden_Cambridge 1743 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2016 _journal_volume 72 _journal_issue 02 _journal_page_first 194 _journal_page_last 200 _publ_contact_author_name 'Sun, Junliang' _publ_contact_author_address ;College of Chemistry and Molecular Engineering Peking University Yiheyuanlu 5 Beijing People's Republic of China ; _publ_contact_author_email junliang.sun@pku.edu.cn _publ_requested_journal 'Acta Crystallographica Section B' _publ_section_title ;Structure modulations in nonlinear optical (NLO) materials Cs~2~TB~4~O~9~ (T=Ge,Si) ; loop_ _publ_author_name _publ_author_address 'Zhou, Zhengyang' ;College of Chemistry and Molecular Engineering Peking University Yiheyuanlu 5 Beijing People's Republic of China College of Chemistry and Chemical Engineering Chongqing University Chongqing 400044 People's Republic of China ; 'Xu, Xiang' ;State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences Fuzhou 350002 People's Republic of China ; 'Fei, Rao' ;College of Chemistry and Molecular Engineering Peking University Yiheyuanlu 5 Beijing People's Republic of China ; 'Mao, Jianggao' ;State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences Fuzhou 350002 People's Republic of China ; 'Sun, Junliang' ;College of Chemistry and Molecular Engineering Peking University Yiheyuanlu 5 Beijing People's Republic of China ; _publ_section_references ; Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352. Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790. ; data_Cs2GeB4O9 _database_code_depnum_ccdc_archive 'CCDC 1432075' _chemical_formula_sum 'B4 Cs2 Ge1 O9' _chemical_formula_weight 525.6 _space_group_crystal_system monoclinic _space_group_ssg_name I2(\a\b0)0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3,-x4 3 x1+1/2,x2+1/2,x3+1/2,x4 4 -x1+1/2,-x2+1/2,x3+1/2,-x4 _cell_length_a 6.7863(10) _cell_length_b 6.7914(10) _cell_length_c 9.9686(15) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90.135(12) _cell_volume 459.44(12) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 -0.482300 0.119200 0.000000 _cell_formula_units_Z 2 _cell_measurement_reflns_used 3052 _cell_measurement_theta_min 3.62 _cell_measurement_theta_max 29.16 _cell_measurement_temperature 100.00(10) _exptl_crystal_density_diffrn 3.7996 _exptl_crystal_F_000 468 _exptl_absorpt_coefficient_mu 11.17 _exptl_crystal_type_of_structure mod _exptl_crystal_description '' _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.779 _exptl_absorpt_correction_T_max 1 _diffrn_ambient_temperature 100 _diffrn_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator mirror _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.3503 _diffrn_measurement_method '\w scans' _diffrn_reflns_number 7489 _diffrn_reflns_theta_min 3.06 _diffrn_reflns_theta_max 29.32 _diffrn_reflns_theta_full 27.43 _diffrn_measured_fraction_theta_max 0.88 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0304 _diffrn_reflns_av_unetI/netI 0.0477 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_index_m_1_min -2 _diffrn_reflns_limit_index_m_1_max 2 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 4440 _reflns_number_gt 3004 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0503 _refine_ls_wR_factor_gt 0.0582 _refine_ls_R_factor_all 0.0768 _refine_ls_wR_factor_ref 0.0649 _refine_ls_goodness_of_fit_ref 1.69 _refine_ls_goodness_of_fit_gt 1.85 _refine_ls_number_reflns 4440 _refine_ls_number_parameters 177 _refine_ls_number_restraints 13 _refine_ls_number_constraints 6 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_shift/su_max 0.0079 _refine_ls_shift/su_mean 0.0018 _refine_diff_density_max 3.39 _refine_diff_density_min -5.58 _refine_ls_extinction_method none _refine_ls_abs_structure_details '1517 of Friedel pairs used in the refinement' 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' Cs -0.3680 2.1192 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ge 0.1547 1.8001 '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' _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; loop_ _restr_distance_atom_site_label_1 _restr_distance_site_symmetry_1 _restr_distance_atom_site_label_2 _restr_distance_site_symmetry_2 _restr_distance_target _restr_distance_target_weight_param B2a ? O1 3_5555 -999 0.05 B2a ? O5b ? -999 0.05 B1a ? O5a ? -999 0.05 B1a ? O3 3_5545 -999 0.02 B1b ? O2 3_5545 -999 0.05 B1b ? O3 3_5545 -999 0.05 B2b ? O4 3_5555 -999 0.05 B2b ? O1 3_5555 -999 0.05 B1a ? O2 3_5545 -999 0.02 B2a ? O3 3_5545 -999 0.05 B2b ? O3 3_5545 -999 0.02 B2a ? O4 3_5555 -999 0.05 B1a ? O4 4_4455 -999 0.05 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 Cs1 Cs 0 0 0.00120(10) Uani 0.00767(17) 2 1 d ? ? ? Cs2 Cs -0.5 0 0.24904(7) Uani 0.0083(2) 2 1 d ? ? ? Ge1 Ge 0 -0.5 0.25095(17) Uani 0.0041(4) 2 1 d ? ? ? O5b O 0 0 0.6619(13) Uiso 0.0029(14) 2 0.5 d ? ? ? O5a O 0 0 0.3372(12) Uiso 0.0029(14) 2 0.5 d ? ? ? O1 O -0.8417(8) -0.6483(7) 0.1559(5) Uiso 0.0068(11) 4 1 d ? ? ? O4 O -0.7269(6) -0.3979(5) 0.0047(8) Uiso 0.0058(9) 4 1 d ? ? ? O2 O -0.3523(8) -0.8399(7) 0.8419(5) Uiso 0.0070(11) 4 1 d ? ? ? O3 O -0.6055(6) -0.7311(5) 0.9930(8) Uiso 0.0062(9) 4 1 d ? ? ? B2a B -0.1661(17) -0.0615(16) 0.5797(12) Uiso 0.003(2) 4 0.5 d ? ? ? B1a B 0.0579(18) -0.1663(16) 0.4192(13) Uiso 0.004(2) 4 0.5 d ? ? ? B2b B -0.227(2) -0.0876(17) 0.5555(14) Uiso 0.006(3) 4 0.5 d ? ? ? B1b B 0.0886(19) -0.2241(19) 0.4423(14) Uiso 0.007(3) 4 0.5 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 Cs1 Cs 0.0053(3) 0.0056(3) 0.0121(3) 0.00035(19) 0 0 Cs2 Cs 0.0106(4) 0.0092(4) 0.0050(3) 0.0006(3) 0 0 Ge1 Ge 0.0062(7) 0.0042(6) 0.0020(6) 0.0002(5) 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w O5b 0.5 0.5 O5a 0 0.5 B2a 0.5728(9) 0.5 B1a -0.0478(9) 0.5 B2b 0.0989(10) 0.5 B1b 0.4305(10) 0.5 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 Cs1x1 Cs1 x 1 Cs1y1 Cs1 y 1 Cs1z1 Cs1 z 1 Cs1x2 Cs1 x 2 Cs1y2 Cs1 y 2 Cs1z2 Cs1 z 2 Cs2x1 Cs2 x 1 Cs2y1 Cs2 y 1 Cs2z1 Cs2 z 1 Cs2x2 Cs2 x 2 Cs2y2 Cs2 y 2 Cs2z2 Cs2 z 2 Ge1x1 Ge1 x 1 Ge1y1 Ge1 y 1 Ge1z1 Ge1 z 1 Ge1x2 Ge1 x 2 Ge1y2 Ge1 y 2 Ge1z2 Ge1 z 2 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O4x1 O4 x 1 O4y1 O4 y 1 O4z1 O4 z 1 O4x2 O4 x 2 O4y2 O4 y 2 O4z2 O4 z 2 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O2x2 O2 x 2 O2y2 O2 y 2 O2z2 O2 z 2 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O3x2 O3 x 2 O3y2 O3 y 2 O3z2 O3 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Cs1x1 0 0.00636(14) Cs1y1 0 -0.03334(12) Cs1z1 0.02157(10) 0 Cs1x2 0 0.00066(16) Cs1y2 0 0.00123(12) Cs1z2 0.00108(10) 0 Cs2x1 0 0.01377(13) Cs2y1 0 -0.00300(15) Cs2z1 -0.00416(11) 0 Cs2x2 0 0.00036(15) Cs2y2 0 0.00230(12) Cs2z2 0.00031(10) 0 Ge1x1 0 -0.0187(2) Ge1y1 0 -0.0084(2) Ge1z1 0.00445(17) 0 Ge1x2 0 0.0013(2) Ge1y2 0 -0.00156(19) Ge1z2 0.00055(16) 0 O1x1 -0.0038(9) -0.0182(9) O1y1 0.0054(8) -0.0125(8) O1z1 0.0003(6) -0.0018(6) O1x2 0.0033(11) 0.0017(11) O1y2 -0.0005(9) -0.0002(9) O1z2 0.0012(7) -0.0004(7) O4x1 0.0099(9) 0.0017(9) O4y1 0.0075(7) -0.0091(7) O4z1 0.0104(6) 0.0113(6) O4x2 0.0002(11) 0.0001(11) O4y2 -0.0007(8) 0.0003(8) O4z2 0.0010(6) -0.0006(6) O2x1 -0.0082(9) -0.0022(9) O2y1 0.0042(8) -0.0187(8) O2z1 -0.0002(6) -0.0016(6) O2x2 -0.0012(11) 0.0007(11) O2y2 0.0008(8) -0.0005(8) O2z2 0.0012(7) 0.0014(7) O3x1 -0.0048(8) -0.0059(8) O3y1 -0.0031(7) -0.0116(7) O3z1 0.0100(6) 0.0014(6) O3x2 -0.0011(11) -0.0018(10) O3y2 -0.0009(8) 0.0005(8) O3z2 0.0003(6) 0.0000(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 O5b x 1 0.004(3) O5b y 1 0.019(3) O5b z 1 0 O5b x 2 0 O5b y 2 0 O5b z 2 0.002(4) O5b x 3 -0.002(9) O5b y 3 -0.003(9) O5b z 3 0 O5b x 4 0 O5b y 4 0 O5b z 4 0.011(12) O5a x 1 -0.010(4) O5a y 1 -0.015(3) O5a z 1 0 O5a x 2 0 O5a y 2 0 O5a z 2 0.006(4) O5a x 3 -0.006(11) O5a y 3 -0.008(8) O5a z 3 0 O5a x 4 0 O5a y 4 0 O5a z 4 0.005(15) B2a x 1 0.004(3) B2a y 1 0.015(2) B2a z 1 0.0000(18) B2a x 2 -0.006(4) B2a y 2 -0.003(3) B2a z 2 0.005(3) B2a x 3 0.001(6) B2a y 3 -0.004(5) B2a z 3 0.001(4) B2a x 4 0.007(8) B2a y 4 0.000(6) B2a z 4 0.003(5) B1a x 1 -0.008(3) B1a y 1 -0.013(2) B1a z 1 0.000(2) B1a x 2 0.008(4) B1a y 2 -0.003(4) B1a z 2 -0.002(3) B1a x 3 0.004(6) B1a y 3 -0.001(5) B1a z 3 0.000(5) B1a x 4 -0.001(9) B1a y 4 -0.002(7) B1a z 4 0.006(7) B2b x 1 -0.010(4) B2b y 1 -0.015(3) B2b z 1 -0.001(3) B2b x 2 0.004(8) B2b y 2 0.004(5) B2b z 2 -0.004(5) B2b x 3 0.007(11) B2b y 3 0.002(6) B2b z 3 0.004(8) B2b x 4 0.01(3) B2b y 4 0.007(10) B2b z 4 0.004(19) B1b x 1 0.004(3) B1b y 1 0.014(3) B1b z 1 0.002(2) B1b x 2 0.000(5) B1b y 2 0.003(9) B1b z 2 0.005(6) B1b x 3 0.000(7) B1b y 3 0.002(10) B1b z 3 -0.004(7) B1b x 4 -0.004(15) B1b y 4 0.01(4) B1b z 4 0.00(2) 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 B2a O5b ? ? 1.45(9) 1.44(12) 1.48(12) ? B2a O1 ? 3_5555 1.47(7) 1.46(8) 1.50(8) ? B2a O4 ? 3_5555 1.47(6) 1.43(7) 1.51(7) ? B2a O3 ? 3_5545 1.53(6) 1.52(7) 1.54(7) ? B1a O5a ? ? 1.45(10) 1.42(14) 1.47(14) ? B1a O4 ? 4_4455 1.53(8) 1.44(9) 1.55(9) ? B1a O2 ? 3_5545 1.47(7) 1.46(9) 1.51(9) ? B1a O3 ? 3_5545 1.46(8) 1.40(9) 1.48(9) ? B2b O5b ? ? 1.96(14) 1.96(14) 1.96(14) ? B2b O1 ? 3_5555 1.38(16) 1.4(2) 1.4(2) ? B2b O4 ? 3_5555 1.35(9) 1.30(12) 1.36(12) ? B2b O3 ? 3_5545 1.39(13) 1.38(18) 1.44(18) ? B1b O5a ? ? 1.86(18) 1.86(18) 1.86(18) ? B1b O4 ? 4_4455 1.38(16) 1.4(2) 1.4(2) ? B1b O2 ? 3_5545 1.39(19) 1.4(3) 1.4(3) ? B1b O3 ? 3_5545 1.37(12) 1.35(16) 1.39(16) ? data_Cs2SiB4O9 _database_code_depnum_ccdc_archive 'CCDC 1432076' _chemical_formula_sum 'B4 Cs2 O9 Si1' _chemical_formula_weight 481.1 _space_group_crystal_system monoclinic _space_group_ssg_name I2(\a\b0)0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,x3,-x4 3 x1+1/2,x2+1/2,x3+1/2,x4 4 -x1+1/2,-x2+1/2,x3+1/2,-x4 _cell_length_a 6.7489(10) _cell_length_b 6.7479(13) _cell_length_c 9.8894(13) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90.029(14) _cell_volume 450.37(12) 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 0.593(5) 1 0 0 0 1 0 0 0 1 2 0.407(5) 0 -1 0 1 0 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 -0.478500 0.175300 0.000000 _cell_formula_units_Z 2 _cell_measurement_reflns_used 2986 _cell_measurement_theta_min 3.53 _cell_measurement_theta_max 28.81 _cell_measurement_temperature 180.01(10) _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 3.5479 _exptl_crystal_F_000 432 _exptl_absorpt_coefficient_mu 8.255 _exptl_crystal_description '' _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.015 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.93 _exptl_absorpt_correction_T_max 1 _diffrn_ambient_temperature 180.01 _diffrn_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator mirror _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.3914 _diffrn_measurement_method '\w scans' _diffrn_reflns_number 7483 _diffrn_reflns_theta_min 2.94 _diffrn_reflns_theta_max 29.13 _diffrn_reflns_theta_full 26.71 _diffrn_measured_fraction_theta_max 0.85 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0192 _diffrn_reflns_av_unetI/netI 0.0394 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_index_m_1_min -2 _diffrn_reflns_limit_index_m_1_max 2 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_radiation_probe x-ray _reflns_number_total 4933 _reflns_number_gt 3155 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0362 _refine_ls_wR_factor_gt 0.0385 _refine_ls_R_factor_all 0.0651 _refine_ls_wR_factor_ref 0.0474 _refine_ls_goodness_of_fit_ref 1.25 _refine_ls_goodness_of_fit_gt 1.28 _refine_ls_number_reflns 4933 _refine_ls_number_parameters 178 _refine_ls_number_restraints 14 _refine_ls_number_constraints 6 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_shift/su_max 0.0368 _refine_ls_shift/su_mean 0.0052 _refine_diff_density_max 2.57 _refine_diff_density_min -2.47 _refine_ls_extinction_method none _refine_ls_abs_structure_details '2223 of Friedel pairs used in the refinement' 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' Cs -0.3680 2.1192 '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' Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; loop_ _restr_distance_atom_site_label_1 _restr_distance_site_symmetry_1 _restr_distance_atom_site_label_2 _restr_distance_site_symmetry_2 _restr_distance_target _restr_distance_target_weight_param B2a ? O1 ? -999 0.05 B2a ? O5b ? -999 0.05 B1a ? O5a ? -999 0.05 B1a ? O3 1_5545 -999 0.02 B1b ? O2 1_5545 -999 0.05 B1b ? O3 1_5545 -999 0.05 B2b ? O4 ? -999 0.01 B2b ? O1 ? -999 0.01 B1a ? O2 1_5545 -999 0.02 B2a ? O3 1_5545 -999 0.05 B2b ? O3 1_5545 -999 0.01 B2a ? O4 ? -999 0.05 B1a ? O4 2_4455 -999 0.05 B1b ? O4 2_4455 -999 0.05 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 Cs1 Cs 0 0 0.00139(7) Uani 0.01290(14) 2 1 d ? ? ? Cs2 Cs -0.5 0 0.24894(8) Uani 0.0196(3) 2 1 d ? ? ? Si1 Si 0 -0.5 0.2467(5) Uani 0.0043(8) 2 1 d ? ? ? O5b O 0 0 0.6640(10) Uiso 0.0065(8) 2 0.5 d ? ? ? O5a O 0 0 0.3347(10) Uiso 0.0065(8) 2 0.5 d ? ? ? O1 O -0.8470(8) -0.6289(8) 0.1598(6) Uiso 0.0091(12) 4 1 d ? ? ? O4 O -0.7229(7) -0.3871(7) 0.0051(6) Uiso 0.0099(10) 4 1 d ? ? ? O2 O -0.3705(8) -0.8463(7) 0.8405(6) Uiso 0.0063(11) 4 1 d ? ? ? O3 O -0.6143(8) -0.7262(7) 0.9957(6) Uiso 0.0106(10) 4 1 d ? ? ? B2a B -0.1696(15) -0.0558(14) 0.5840(10) Uiso 0.009(2) 4 0.5 d ? ? ? B1a B 0.0527(14) -0.1691(14) 0.4188(10) Uiso 0.0075(19) 4 0.5 d ? ? ? B2b B -0.2264(14) -0.0773(13) 0.5584(9) Uiso 0.0066(18) 4 0.5 d ? ? ? B1b B 0.0789(15) -0.2286(16) 0.4439(10) Uiso 0.010(2) 4 0.5 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 Cs1 Cs 0.0093(3) 0.0109(2) 0.0185(2) -0.0001(2) 0 0 Cs2 Cs 0.0237(6) 0.0227(5) 0.01224(17) 0.0017(5) 0 0 Si1 Si 0.0031(15) 0.0081(16) 0.0018(6) -0.0049(15) 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w O5b 0.5 0.5 O5a 0 0.5 B2a 0.5714(8) 0.5 B1a -0.0549(7) 0.5 B2b 0.0948(7) 0.5 B1b 0.4222(8) 0.5 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 Cs1x1 Cs1 x 1 Cs1y1 Cs1 y 1 Cs1z1 Cs1 z 1 Cs1x2 Cs1 x 2 Cs1y2 Cs1 y 2 Cs1z2 Cs1 z 2 Cs2x1 Cs2 x 1 Cs2y1 Cs2 y 1 Cs2z1 Cs2 z 1 Cs2x2 Cs2 x 2 Cs2y2 Cs2 y 2 Cs2z2 Cs2 z 2 Si1x1 Si1 x 1 Si1y1 Si1 y 1 Si1z1 Si1 z 1 Si1x2 Si1 x 2 Si1y2 Si1 y 2 Si1z2 Si1 z 2 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O4x1 O4 x 1 O4y1 O4 y 1 O4z1 O4 z 1 O4x2 O4 x 2 O4y2 O4 y 2 O4z2 O4 z 2 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O2x2 O2 x 2 O2y2 O2 y 2 O2z2 O2 z 2 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O3x2 O3 x 2 O3y2 O3 y 2 O3z2 O3 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Cs1x1 0 0.00585(12) Cs1y1 0 -0.02809(15) Cs1z1 0.02111(9) 0 Cs1x2 0 -0.00191(12) Cs1y2 0 -0.00068(10) Cs1z2 0.00164(7) 0 Cs2x1 0 0.00754(10) Cs2y1 0 0.00272(12) Cs2z1 -0.00697(8) 0 Cs2x2 0 0.00225(14) Cs2y2 0 0.00075(11) Cs2z2 0.00006(7) 0 Si1x1 0 -0.0166(4) Si1y1 0 -0.0077(5) Si1z1 0.0032(3) 0 Si1x2 0 0.0008(5) Si1y2 0 -0.0032(4) Si1z2 0.0014(3) 0 O1x1 -0.0048(6) -0.0170(6) O1y1 0.0030(6) -0.0105(6) O1z1 -0.0008(4) -0.0025(4) O1x2 0.0022(8) -0.0002(8) O1y2 -0.0001(7) -0.0005(7) O1z2 0.0014(5) -0.0002(5) O4x1 0.0089(6) 0.0003(6) O4y1 0.0040(5) -0.0050(5) O4z1 0.0081(3) 0.0112(4) O4x2 0.0008(9) 0.0028(9) O4y2 -0.0001(6) -0.0004(6) O4z2 0.0015(5) 0.0000(5) O2x1 -0.0081(6) -0.0013(6) O2y1 0.0040(5) -0.0122(6) O2z1 -0.0008(3) -0.0022(3) O2x2 -0.0025(9) 0.0005(9) O2y2 0.0000(7) -0.0008(7) O2z2 0.0001(5) 0.0006(5) O3x1 -0.0039(6) -0.0065(6) O3y1 -0.0020(5) -0.0062(5) O3z1 0.0097(4) -0.0002(3) O3x2 0.0009(8) -0.0020(8) O3y2 -0.0012(7) -0.0016(7) O3z2 -0.0003(5) -0.0001(5) 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 O5b x 1 0.004(2) O5b y 1 0.013(3) O5b z 1 0 O5b x 2 0 O5b y 2 0 O5b z 2 0.000(3) O5b x 3 0.000(7) O5b y 3 0.003(7) O5b z 3 0 O5b x 4 0 O5b y 4 0 O5b z 4 -0.002(15) O5a x 1 -0.008(2) O5a y 1 -0.008(3) O5a z 1 0 O5a x 2 0 O5a y 2 0 O5a z 2 0.000(4) O5a x 3 0.010(10) O5a y 3 0.000(8) O5a z 3 0 O5a x 4 0 O5a y 4 0 O5a z 4 0.000(17) B2a x 1 0.002(2) B2a y 1 0.009(2) B2a z 1 0.0008(14) B2a x 2 -0.005(3) B2a y 2 0.002(3) B2a z 2 0.005(2) B2a x 3 0.002(5) B2a y 3 -0.001(4) B2a z 3 0.000(3) B2a x 4 0.000(9) B2a y 4 -0.004(6) B2a z 4 0.000(5) B1a x 1 -0.010(2) B1a y 1 -0.0088(19) B1a z 1 -0.0021(15) B1a x 2 0.007(4) B1a y 2 -0.001(3) B1a z 2 0.001(3) B1a x 3 0.004(5) B1a y 3 0.000(5) B1a z 3 0.000(4) B1a x 4 -0.002(9) B1a y 4 0.003(7) B1a z 4 0.003(7) B2b x 1 -0.009(2) B2b y 1 -0.0089(12) B2b z 1 -0.0014(14) B2b x 2 0.006(5) B2b y 2 0.006(2) B2b z 2 -0.001(3) B2b x 3 -0.007(7) B2b y 3 -0.001(3) B2b z 3 -0.005(5) B2b x 4 0.001(19) B2b y 4 0.001(5) B2b z 4 0.002(12) B1b x 1 0.006(2) B1b y 1 0.007(2) B1b z 1 0.0018(16) B1b x 2 -0.003(3) B1b y 2 -0.006(7) B1b z 2 0.007(4) B1b x 3 -0.001(5) B1b y 3 -0.002(8) B1b z 3 0.003(5) B1b x 4 -0.002(10) B1b y 4 0.01(3) B1b z 4 -0.005(16) 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 B2a O5b ? ? 1.44(9) 1.43(12) 1.45(12) ? B2a O1 ? 3_5555 1.44(7) 1.42(8) 1.47(8) ? B2a O4 ? 3_5555 1.49(6) 1.45(7) 1.52(7) ? B2a O3 ? 3_5545 1.52(6) 1.50(7) 1.54(7) ? B1a O5a ? ? 1.46(10) 1.45(14) 1.50(14) ? B1a O4 ? 4_4455 1.51(7) 1.44(9) 1.54(9) ? B1a O2 ? 3_5545 1.47(7) 1.45(8) 1.56(8) ? B1a O3 ? 3_5545 1.47(7) 1.42(9) 1.48(9) ? B2b O5b ? ? 1.94(11) 1.94(11) 1.94(11) ? B2b O1 ? 3_5555 1.38(11) 1.37(15) 1.38(15) ? B2b O4 ? 3_5555 1.36(5) 1.34(7) 1.37(7) ? B2b O3 ? 3_5545 1.37(8) 1.37(11) 1.41(11) ? B1b O5a ? ? 1.89(14) 1.89(14) 1.89(14) ? B1b O4 ? 4_4455 1.37(11) 1.34(16) 1.40(16) ? B1b O2 ? 3_5545 1.38(14) 1.4(2) 1.4(2) ? B1b O3 ? 3_5545 1.36(8) 1.35(11) 1.38(11) ?