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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 _publ_contact_author_name 'Darriet, J.' _publ_contact_author_address ;Institut de Chimie de la Matiere Condensee de Bordeaux (ICMCB-CNRS) 87, Avenue du Dr. A. Schweitzer 33608, Pessac Cedex France ; _publ_contact_author_email darriet@icmcb.u-bordeaux.fr loop_ _publ_author_name _publ_author_address 'Darriet, J.' ;Institut de Chimie de la Matiere Condensee de Bordeaux (ICMCB-CNRS) 87, Avenue du Dr. A. Schweitzer 33608, Pessac Cedex France ; 'Elcoro, L.' ;Departamento de Fisica de la Materia Condensada Facultad de Ciencias Universidad del Pais Vasco Apdo 644 48080 Bilbao Spain ; 'El Abed, A.' ;Institut de Chimie de la Matiere Condensee de Bordeaux (ICMCB-CNRS) 87, Avenue du Dr. A. Schweitzer 33608, Pessac Cedex France Laboratoire de Physique des Solides Faculte des Sciences Universite Mohamed 1er Oujda Morocco ; 'Gaudin, E.' ;Institut de Chimie de la Matiere Condensee de Bordeaux (ICMCB-CNRS) 87, Avenue du Dr. A. Schweitzer 33608, Pessac Cedex France ; 'Perez-Mato, J.M.' ;Departamento de Fisica de la Materia Condensada Facultad de Ciencias Universidad del Pais Vasco Apdo 644 48080 Bilbao Spain ; _publ_section_title ;Crystal Structure of Ba~12~Co~11~O~33~. Reinvestigation Using the Superspace Group Approach of Orthorhombic Oxides A~1+x~(A'~x~B~1-x~)O~3~ Based on [A~8~O~24~] and [A~8~A'~2~O~18~] Layers ; _journal_name_full 'Chemistry of Materials' _journal_volume 14 _journal_page_first 3349 _journal_page_last 3363 _journal_year 2002 _journal_paper_doi https://doi.org/10.1021/cm0211610 data_Bai12Col11033-layer _cell_length_a 11.4129(2) _cell_length_b 19.7677(2) _cell_length_c 4.53240(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1022.54(3) _cell_formula_units_Z 16 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.00000 0.16667 _space_group_crystal_system orthorhombic _space_group_ssg_name_IT Xdcd(00\g)qq0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,1/4+x2,x3,1/4+x4 3 1/4+x1,-x2,1/2+x3,1/4+x4 4 1/4+x1,1/4+x2,1/2-x3,-x4 5 -x1,-x2,-x3,-x4 6 x1,1/4-x2,-x3,1/4-x4 7 1/4-x1,x2,1/2-x3,1/4-x4 8 1/4-x1,1/4-x2,1/2+x3,x4 9 1/2+x1,1/2+x2,x3,x4 10 1/2-x1,3/4+x2,x3,1/4+x4 11 3/4+x1,1/2-x2,1/2+x3,1/4+x4 12 3/4+x1,3/4+x2,1/2-x3,-x4 13 1/2-x1,1/2-x2,-x3,-x4 14 1/2+x1,3/4-x2,-x3,1/4-x4 15 3/4-x1,1/2+x2,1/2-x3,1/4-x4 16 3/4-x1,3/4-x2,1/2+x3,x4 17 1/2+x1,x2,x3,1/2+x4 18 1/2-x1,1/4+x2,x3,3/4+x4 19 3/4+x1,-x2,1/2+x3,3/4+x4 20 3/4+x1,1/4+x2,1/2-x3,1/2-x4 21 1/2-x1,-x2,-x3,1/2-x4 22 1/2+x1,1/4-x2,-x3,3/4-x4 23 3/4-x1,x2,1/2-x3,3/4-x4 24 3/4-x1,1/4-x2,1/2+x3,1/2+x4 25 x1,1/2+x2,x3,1/2+x4 26 -x1,3/4+x2,x3,3/4+x4 27 1/4+x1,1/2-x2,1/2+x3,3/4+x4 28 1/4+x1,3/4+x2,1/2-x3,1/2-x4 29 -x1,1/2-x2,-x3,1/2-x4 30 x1,3/4-x2,-x3,3/4-x4 31 1/4-x1,1/2+x2,1/2-x3,3/4-x4 32 1/4-x1,3/4-x2,1/2+x3,1/2+x4 _jana_cell_commen_t_section_1 0 loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ba 0 -0.324 2.282 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Co 0 0.349 0.972 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' O 0 6.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1-1/1' _chemical_formula_sum 'Ba1 Co0.916667 O2.75' _chemical_formula_weight 235.4 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 6.113 _exptl_crystal_F_000 1644 _exptl_absorpt_correction_type none _exptl_absorpt_coefficient_mu 20.991 _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_T_max 1.000 _diffrn_measurement_device_type 'CCD Nonius' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_index_m_1_min -3 _diffrn_reflns_limit_index_m_1_max 3 _reflns_limit_h_min -17 _reflns_limit_h_max 17 _reflns_limit_k_min -29 _reflns_limit_k_max 30 _reflns_limit_l_min 0 _reflns_limit_l_max 7 _reflns_limit_index_m_1_min -3 _reflns_limit_index_m_1_max 3 _diffrn_reflns_number 36492 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 34.10 _diffrn_reflns_av_R_equivalents 0.0805 _diffrn_reflns_av_unetI/netI 0.1528 _reflns_threshold_expression 3 _reflns_number_total 4625 _reflns_number_gt 4625 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/\s^2^(I)' _refine_ls_R_factor_gt 0.0436 _refine_ls_wR_factor_gt 0.0849 _refine_ls_R_factor_all 0.0436 _refine_ls_wR_factor_ref 0.0849 _refine_ls_number_reflns 4625 _refine_ls_number_parameters 151 _refine_ls_goodness_of_fit_ref 1.24 _refine_ls_shift/su_max 0.0017 _refine_ls_shift/su_mean 0.0001 _refine_diff_density_max 3.28 _refine_diff_density_min -2.98 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic' _refine_ls_extinction_coef 0.0084(12) loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 781 0.0214 Sat1 '1st-order satellites' 2482 0.0487 Sat2 '2nd-order satellites' 1127 0.0853 Sat3 '3rd-order satellites' 235 0.1746 loop_ _atom_site_label _atom_site_type_symbol _atom_site_adp_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy Co1 Co Uani 0.8751(2) 0.875 0 0.0125(6) 16 1 Co1p Co Uani 0.8764(9) 0.8752(3) 0.3221(12) 0.014(2) 32 0.5 O1 O Uani 0.875 -0.0521(6) 0.25 0.021(2) 16 1 O2 O Uani 0.7661(8) 0.8390(4) 0.2517(14) 0.0189(14) 32 1 Ba Ba Uani 0.875 0.70841(4) 0.25 0.01508(18) 16 1 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 Co1 Co 0.0100(10) 0.0102(9) 0.0174(11) 0 0 0.0001(8) Co1p Co 0.013(3) 0.011(3) 0.019(5) -0.003(3) 0.003(5) 0.000(2) O1 O 0.027(4) 0.019(4) 0.017(3) 0 0.003(3) 0 O2 O 0.018(2) 0.022(2) 0.018(2) -0.005(2) 0.001(2) 0.002(2) Ba Ba 0.0134(3) 0.0140(3) 0.0178(2) 0 -0.0006(4) 0 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Co1p 0.875 0.083333 O1 0.375 0.916667 O2 0.375 0.916667 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 Co1 0 0 0.155 0.375 0.83333 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.00000 0.00000 0.16667 2 0.00000 0.00000 0.33333 3 0.00000 0.00000 0.50000 4 0.00000 0.00000 0.66667 5 0.00000 0.00000 0.83333 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 Co1x1 Co1 x 1 Co1y1 Co1 y 1 Co1z1 Co1 z 1 Co1x2 Co1 x 2 Co1y2 Co1 y 2 Co1z2 Co1 z 2 Co1x3 Co1 x 3 Co1y3 Co1 y 3 Co1z3 Co1 z 3 Co1x4 Co1 x 4 Co1y4 Co1 y 4 Co1z4 Co1 z 4 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O1x3 O1 x 3 O1y3 O1 y 3 O1z3 O1 z 3 O1x4 O1 x 4 O1y4 O1 y 4 O1z4 O1 z 4 O1x5 O1 x 5 O1y5 O1 y 5 O1z5 O1 z 5 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O2x2 O2 x 2 O2y2 O2 y 2 O2z2 O2 z 2 O2x3 O2 x 3 O2y3 O2 y 3 O2z3 O2 z 3 O2x4 O2 x 4 O2y4 O2 y 4 O2z4 O2 z 4 O2x5 O2 x 5 O2y5 O2 y 5 O2z5 O2 z 5 Bax1 Ba x 1 Bay1 Ba y 1 Baz1 Ba z 1 Bax2 Ba x 2 Bay2 Ba y 2 Baz2 Ba z 2 Bax3 Ba x 3 Bay3 Ba y 3 Baz3 Ba z 3 Bax4 Ba x 4 Bay4 Ba y 4 Baz4 Ba z 4 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Co1x1 -0.0001(3) 0.0001(3) Co1y1 -0.00007(8) -0.00007(8) Co1z1 -0.0042(2) -0.0042(2) Co1x2 0 0.0022(5) Co1y2 0.00005(9) 0 Co1z2 -0.0136(4) 0 Co1x3 0.0002(2) 0.0002(2) Co1y3 -0.00005(12) 0.00005(12) Co1z3 -0.0072(5) 0.0072(5) O1x1 -0.004(7) -0.004(7) O1y1 -0.0027(7) 0.0027(7) O1z1 -0.0719(13) -0.072(1) O1x2 -0.0003(15) 0 O1y2 0 0.0016(10) O1z2 -0.057(2) 0 O1x3 0.0028(10) -0.003(1) O1y3 0.0010(7) 0.0010(8) O1z3 -0.025(2) 0.025(2) O1x4 0 0.0011(7) O1y4 0.0007(13) 0 O1z4 0 0.023(2) O1x5 0.0001(5) 0.0001(5) O1y5 0.0007(6) -0.0007(7) O1z5 0.004(2) 0.004(2) O2x1 0.004(1) -0.004(1) O2y1 0.0015(5) -0.0014(5) O2z1 -0.071(2) -0.075(2) O2x2 0.0007(10) -0.003(1) O2y2 -0.0001(8) -0.0018(6) O2z2 -0.057(1) 0.004(2) O2x3 0.0003(12) -0.003(1) O2y3 -0.0012(6) -0.0016(6) O2z3 -0.027(2) 0.029(2) O2x4 -0.0005(17) 0.0005(5) O2y4 0.0003(8) -0.0005(3) O2z4 0.0003(22) 0.023(2) O2x5 -0.0006(9) 0.0007(9) O2y5 -0.0006(5) 0.0005(4) O2z5 0.004(2) 0.003(2) Bax1 0.00839(5) 0.00839(5) Bay1 -0.00276(4) 0.00276(4) Baz1 0.01021(9) -0.01021(9) Bax2 0.0035(2) 0 Bay2 0 0.00364(4) Baz2 0.0060(2) 0 Bax3 -0.0012(1) 0.0012(1) Bay3 0.00034(5) 0.00034(5) Baz3 -0.0019(2) 0.0019(2) Bax4 0 -0.00018(9) Bay4 -0.0002(2) 0 Baz4 0 -0.0006(6) 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 Co1U111 Co1 U11 1 Co1U221 Co1 U22 1 Co1U331 Co1 U33 1 Co1U121 Co1 U12 1 Co1U131 Co1 U13 1 Co1U231 Co1 U23 1 Co1U112 Co1 U11 2 Co1U222 Co1 U22 2 Co1U332 Co1 U33 2 Co1U122 Co1 U12 2 Co1U132 Co1 U13 2 Co1U232 Co1 U23 2 O1U111 O1 U11 1 O1U221 O1 U22 1 O1U331 O1 U33 1 O1U121 O1 U12 1 O1U131 O1 U13 1 O1U231 O1 U23 1 O2U111 O2 U11 1 O2U221 O2 U22 1 O2U331 O2 U33 1 O2U121 O2 U12 1 O2U131 O2 U13 1 O2U231 O2 U23 1 BaU111 Ba U11 1 BaU221 Ba U22 1 BaU331 Ba U33 1 BaU121 Ba U12 1 BaU131 Ba U13 1 BaU231 Ba U23 1 BaU112 Ba U11 2 BaU222 Ba U22 2 BaU332 Ba U33 2 BaU122 Ba U12 2 BaU132 Ba U13 2 BaU232 Ba U23 2 BaU113 Ba U11 3 BaU223 Ba U22 3 BaU333 Ba U33 3 BaU123 Ba U12 3 BaU133 Ba U13 3 BaU233 Ba U23 3 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Co1U111 0.003(1) -0.003(1) Co1U221 0.005(1) -0.005(1) Co1U331 0.013(1) -0.013(1) Co1U121 0.0005(5) 0.0005(5) Co1U131 0.0014(9) 0.0014(9) Co1U231 -0.001(1) 0.001(1) Co1U112 0 -0.004(2) Co1U222 0 -0.003(2) Co1U332 0 -0.008(2) Co1U122 0.004(1) 0 Co1U132 -0.007(1) 0 Co1U232 0 0.001(2) O1U111 0.015(4) -0.015(4) O1U221 0.014(4) -0.014(4) O1U331 0.007(4) -0.007(4) O1U121 0.008(4) 0.008(4) O1U131 0.003(6) -0.003(6) O1U231 0.002(2) 0.002(2) O2U111 0.015(4) -0.013(4) O2U221 0.013(4) -0.013(4) O2U331 0.008(4) -0.012(5) O2U121 -0.002(3) 0.004(3) O2U131 -0.001(4) -0.001(4) O2U231 0.002(5) -0.002(5) BaU111 -0.0016(4) 0.0016(4) BaU221 0.0043(3) -0.0043(3) BaU331 0.0014(2) -0.0014(2) BaU121 0.0041(3) 0.0041(3) BaU131 -0.0053(2) 0.0053(2) BaU231 -0.0037(3) -0.0037(3) BaU112 0 0.0018(5) BaU222 0 -0.0011(5) BaU332 0 0.0017(4) BaU122 -0.0002(7) 0 BaU132 0 -0.0013(7) BaU232 -0.0088(3) 0 BaU113 0.0006(5) 0.0006(5) BaU223 0.0053(6) 0.0053(6) BaU333 -0.0003(3) -0.0003(3) BaU123 0.0024(6) -0.0024(6) BaU133 -0.0020(3) -0.0020(3) BaU233 -0.0020(5) 0.0020(5) data_Bal2_11Co03-composite _cell_length_a 11.4129(2) _cell_length_b 19.7677(2) _cell_length_c 2.47220(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 557.75(2) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.00000 0.54545 _cell_subsystems_number 2 loop_ _cell_subsystem_code _cell_subsystem_description _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_2_1 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_2_3 _cell_subsystem_matrix_W_2_4 _cell_subsystem_matrix_W_3_1 _cell_subsystem_matrix_W_3_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_3_4 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 1 '1st subsystem' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 '2nd subsystem' 1 0 0 0 0 1 0 0 0 0 0 1 0 0 1 0 _cell_formula_units_Z 8 _space_group_crystal_system orthorhombic _space_group_ssg_name_IT Fddd(00\g)0s loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1+1/4,-x2+1/4,x3,x4+1/2 3 -x1+1/4,x2,-x3+3/4,-x4+1/2 4 x1,-x2+1/4,-x3+3/4,-x4 5 -x1,-x2,-x3,-x4 6 x1+1/4,x2+1/4,-x3,-x4+1/2 7 x1+1/4,-x2,x3+3/4,x4+1/2 8 -x1,x2+1/4,x3+3/4,x4 9 x1,x2+1/2,x3+1/2,x4 10 -x1+1/4,-x2+3/4,x3+1/2,x4+1/2 11 -x1+1/4,x2+1/2,-x3+1/4,-x4+1/2 12 x1,-x2+3/4,-x3+1/4,-x4 13 -x1,-x2+1/2,-x3+1/2,-x4 14 x1+1/4,x2+3/4,-x3+1/2,-x4+1/2 15 x1+1/4,-x2+1/2,x3+1/4,x4+1/2 16 -x1,x2+3/4,x3+1/4,x4 17 x1+1/2,x2,x3+1/2,x4 18 -x1+3/4,-x2+1/4,x3+1/2,x4+1/2 19 -x1+3/4,x2,-x3+1/4,-x4+1/2 20 x1+1/2,-x2+1/4,-x3+1/4,-x4 21 -x1+1/2,-x2,-x3+1/2,-x4 22 x1+3/4,x2+1/4,-x3+1/2,-x4+1/2 23 x1+3/4,-x2,x3+1/4,x4+1/2 24 -x1+1/2,x2+1/4,x3+1/4,x4 25 x1+1/2,x2+1/2,x3,x4 26 -x1+3/4,-x2+3/4,x3,x4+1/2 27 -x1+3/4,x2+1/2,-x3+3/4,-x4+1/2 28 x1+1/2,-x2+3/4,-x3+3/4,-x4 29 -x1+1/2,-x2+1/2,-x3,-x4 30 x1+3/4,x2+3/4,-x3,-x4+1/2 31 x1+3/4,-x2+1/2,x3+3/4,x4+1/2 32 -x1+1/2,x2+3/4,x3+3/4,x4 _jana_cell_commen_t_section_1 0 loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ba 0 -0.324 2.282 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Co 0 0.349 0.972 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' O 0 6.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1-1/1' _chemical_formula_sum 'Ba1.090909 Co1 O3' _chemical_formula_weight 256.8 _exptl_crystal_type_of_structure comp _exptl_crystal_density_diffrn 6.113 _exptl_crystal_F_000 897 _exptl_absorpt_correction_type none _exptl_absorpt_coefficient_mu 20.991 _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_T_max 1.000 _diffrn_measurement_device_type 'CCD Nonius' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -4 _diffrn_reflns_limit_l_max 4 _diffrn_reflns_limit_index_m_1_min -8 _diffrn_reflns_limit_index_m_1_max 8 _reflns_limit_h_min -17 _reflns_limit_h_max 17 _reflns_limit_k_min -29 _reflns_limit_k_max 30 _reflns_limit_l_min 0 _reflns_limit_l_max 4 _reflns_limit_index_m_1_min -8 _reflns_limit_index_m_1_max 6 _diffrn_reflns_number 36492 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 34.10 _diffrn_reflns_av_R_equivalents 0.0805 _diffrn_reflns_av_unetI/netI 0.1528 _reflns_threshold_expression 3 _reflns_number_total 4625 _reflns_number_gt 4625 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/\s^2^(I)' _refine_ls_R_factor_gt 0.0446 _refine_ls_wR_factor_gt 0.0879 _refine_ls_R_factor_all 0.0446 _refine_ls_wR_factor_ref 0.0879 _refine_ls_number_reflns 4625 _refine_ls_number_parameters 123 _refine_ls_goodness_of_fit_ref 1.28 _refine_ls_shift/su_max 0.0016 _refine_ls_shift/su_mean 0.0002 _refine_diff_density_max 2.50 _refine_diff_density_min -2.48 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic' _refine_ls_extinction_coef 0.0085(9) loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 1419 0.0248 Sat1 '1st-order satellites' 2231 0.0604 Sat2 '2nd-order satellites' 856 0.1009 Sat3 '3rd-order satellites' 119 0.3082 _refine_special_details ;Orthogonalized functions have been expanded to calculate the atomic Fourier amplitudes. The homogeneus terms correct the average coordinates and ADP,s ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_subsystem_code _atom_site_adp_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy Co1 Co 1 Uani 0.8730(4) 0.875 0.625 0.0093(2) 8 1 Co1p Co 1 Uani 0.875 0.87533(17) 0.625 0.057(2) 8 1 O1 O 1 Uani 0.875 0.939(4) 0.125 0.0203(13) 16 1 O2 O 1 Uani 0.783(5) 0.848(2) 0.11(2) 0.0186(8) 32 1 Ba Ba 2 Uani -0.125 -0.29156(2) 0.25 0.01520(11) 16 1 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 Co1 Co 0.012(1) 0.017(1) 0.027(1) 0 0 0.002(1) Co1p Co 0.012(2) 0.0100(19) 0.148(5) 0 -0.004(2) 0 O1 O 0.061(6) 0.047(6) 0.038(8) 0 0.003(8) 0 O2 O 0.048(6) 0.050(6) 0.038(5) -0.011(5) 0.011(5) 0.007(6) Ba Ba 0.0140(2) 0.0139(2) 0.01774(13) 0 0.0000(3) 0 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Co1 0 0.454545 Co1p 0.25 0.045454 O1 0.25 0.5 O2 0.25 0.5 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.00000 0.00000 0.54545 2 0.00000 0.00000 1.09090 3 0.00000 0.00000 1.63635 4 0.00000 0.00000 2.18180 5 0.00000 0.00000 2.72727 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 Co1x1 Co1 x 1 Co1y1 Co1 y 1 Co1z1 Co1 z 1 Co1y2 Co1 y 2 Co1z2 Co1 z 2 Co1x3 Co1 x 3 Co1y4 Co1 y 4 Co1z4 Co1 z 4 Co1x5 Co1 x 5 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1z2 O1 z 2 O1y3 O1 y 3 O1x4 O1 x 4 O1y4 O1 y 4 O1z4 O1 z 4 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O2x2 O2 x 2 O2y2 O2 y 2 O2z2 O2 z 2 O2x3 O2 x 3 O2y3 O2 y 3 O2z3 O2 z 3 O2x4 O2 x 4 O2y4 O2 y 4 O2z4 O2 z 4 Bax1 Ba x 1 Bay1 Ba y 1 Baz1 Ba z 1 Bax2 Ba x 2 Bay2 Ba y 2 Baz2 Ba z 2 Bax3 Ba x 3 Bay3 Ba y 3 Baz3 Ba z 3 Bax4 Ba x 4 Bay4 Ba y 4 Baz4 Ba z 4 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Co1x1 0.0025(4) 0 Co1y1 0 -0.0001(2) Co1z1 0 -0.048(2) Co1y2 0 0.0001(1) Co1z2 0 -0.0693(7) Co1x3 -0.00087(7) 0 Co1y4 0 0.0001(1) Co1z4 0 0.012(1) Co1x5 0.0006(2) 0 O1x1 0.003(2) 0 O1y1 0 0.014(5) O1z1 0.104(6) 0 O1x2 0.000(2) -0.003(1) O1z2 0.019(5) 0.017(4) O1y3 0 0.004(3) O1x4 0 -0.003(1) O1y4 0.003(2) 0 O1z4 0.017(4) 0 O2x1 -0.000(1) -0.025(7) O2y1 0.001(1) 0.013(3) O2z1 0.098(3) 0.01(2) O2x2 -0.002(1) 0.001(1) O2y2 -0.0005(8) -0.0004(6) O2z2 0.019(3) 0.015(2) O2x3 0 -0.008(3) O2y3 0 -0.006(1) O2z3 0 0.03(1) O2x4 -0.003(2) 0.001(1) O2y4 -0.0033(8) -0.0004(6) O2z4 0.013(8) 0.015(2) Bax1 -0.00840(2) 0.00840(2) Bay1 -0.00275(2) 0.00275(2) Baz1 0.01008(5) -0.01008(5) Bax2 0.0022(2) 0 Bay2 0 -0.00367(2) Baz2 0.00587(10) 0 Bax3 0.00103(6) 0.00103(6) Bay3 -0.00035(4) 0.00035(4) Baz3 0.0017(1) 0.0017(1) Bax4 0 -0.00022(5) Bay4 -0.00019(7) 0 Baz4 0 0.0009(3) 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 Co1U111 Co1 U11 1 Co1U221 Co1 U22 1 Co1U331 Co1 U33 1 Co1U121 Co1 U12 1 Co1U131 Co1 U13 1 Co1U231 Co1 U23 1 O1U111 O1 U11 1 O1U221 O1 U22 1 O1U331 O1 U33 1 O1U121 O1 U12 1 O1U131 O1 U13 1 O1U231 O1 U23 1 O2U111 O2 U11 1 O2U221 O2 U22 1 O2U331 O2 U33 1 O2U121 O2 U12 1 O2U131 O2 U13 1 O2U231 O2 U23 1 BaU111 Ba U11 1 BaU221 Ba U22 1 BaU331 Ba U33 1 BaU121 Ba U12 1 BaU131 Ba U13 1 BaU231 Ba U23 1 BaU112 Ba U11 2 BaU222 Ba U22 2 BaU332 Ba U33 2 BaU122 Ba U12 2 BaU132 Ba U13 2 BaU232 Ba U23 2 BaU113 Ba U11 3 BaU223 Ba U22 3 BaU333 Ba U33 3 BaU123 Ba U12 3 BaU133 Ba U13 3 BaU233 Ba U23 3 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Co1U111 -0.006(2) 0 Co1U221 -0.012(2) 0 Co1U331 -0.023(2) 0 Co1U121 0 -0.0004(4) Co1U131 0 0.0004(9) Co1U231 -0.002(2) 0 O1U111 0 -0.052(6) O1U221 0 -0.045(6) O1U331 0 -0.04(1) O1U121 0.008(4) 0 O1U131 0 -0.00(1) O1U231 0.003(3) 0 O2U111 -0.001(3) -0.049(6) O2U221 0.001(3) -0.045(6) O2U331 0.006(4) -0.032(6) O2U121 0.004(3) 0.010(6) O2U131 -0.003(1) -0.013(6) O2U231 -0.001(1) -0.010(1) BaU111 0.0003(3) 0.0003(3) BaU221 -0.0043(2) -0.0043(2) BaU331 -0.0014(1) -0.0014(1) BaU121 -0.0037(2) 0.0037(2) BaU131 0.0056(1) 0.0056(1) BaU231 0.00374(19) -0.00374(19) BaU112 0 -0.0023(3) BaU222 0 0.0010(3) BaU332 0 -0.0016(3) BaU122 0.0023(5) 0 BaU132 0 -0.0010(5) BaU232 -0.00835(18) 0 BaU113 -0.0015(4) 0.0015(4) BaU223 -0.0050(4) 0.0050(4) BaU333 0.0005(3) -0.0005(3) BaU123 -0.0014(3) -0.0014(3) BaU133 0.0020(3) -0.0020(3) BaU233 -0.0019(2) -0.0019(2)