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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 # # # ################################################################################ ############################################################################## # # # This CIF contains the data in a paper accepted for publication in Acta # # Crystallographica Section B. It has been peer reviewed under the auspices # # of the IUCr Commission on Journals. # # # # Full details of the Crystallographic Information File format # # are given in the paper "The Crystallographic Information File (CIF): # # a New Standard Archive File for Crystallography" by S. R. Hall, F. H. # # Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. # # # # The current version of the core CIF dictionary may be obtained from # # ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # This file may be used for bona fide research purposes within the # # scientific community so long as proper attribution is given to the journal # # article from which it was obtained. # # # ############################################################################## data_global _audit_creation_method 'Jana2000 Version : 08/11/2007' _journal_date_recd_electronic 2007-10-30 _journal_date_accepted 2008-01-11 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2008 _journal_volume 64 _journal_issue 2 _journal_page_first 144 _journal_page_last 153 _journal_paper_doi https://doi.org/10.1107/S0108768108001213 _journal_paper_category FA _journal_coeditor_code SN5060 _publ_contact_author_name 'Muguerra, Herve' _publ_contact_author_address ;CRISMAT-ENSICAEN Laboratory UMR CNRS 6508 6 Bd Marechal Juin F-14050 Caen CEDEX France ; _publ_contact_author_email 'herve.muguerra@ensicaen.fr' _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_section_title ;Disordered misfit [Ca~2~CoO~3~][CoO~2~]~1.62~ structure revisited <i>via</I> a new intrinsic modulation ; loop_ _publ_author_name _publ_author_address 'Muguerra, Herve' ;CRISMAT-ENSICAEN Laboratory UMR CNRS 6508 6 Bd Marechal Juin F-14050 Caen CEDEX France ; 'Grebille, Dominique' ;CRISMAT-ENSICAEN Laboratory UMR CNRS 6508 6 Bd Marechal Juin F-14050 Caen CEDEX France ; 'Bouree, Francoise' ;Laboratoire Leon Brillouin CEA-CNRS CEA Saclay 91191 Gif-sur-Yvette CEDEX France ; data_(I) _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca2 Co2.496 O6.117' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 325.1 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'X2/m' _space_group_ssg_name X2/m(0\d0)(\a0\g)gm loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4,x5 2 -x1,x2,-x3,-x4,1/2+x5 3 -x1,-x2,-x3,-x4,-x5 4 x1,-x2,x3,x4,1/2-x5 5 1/2+x1,1/2+x2,x3,x4,1/2+x5 6 1/2-x1,1/2+x2,-x3,-x4,x5 7 1/2-x1,1/2-x2,-x3,-x4,1/2-x5 8 1/2+x1,1/2-x2,x3,x4,-x5 _cell_length_a 4.839(1) _cell_length_b 4.553(1) _cell_length_c 10.858(3) _cell_angle_alpha 90 _cell_angle_beta 98.12(2) _cell_angle_gamma 90 _cell_volume 236.8586 _cell_formula_units_Z 2 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 300 _cell_modulation_dimension 2 _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_1_5 _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_2_5 _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_3_5 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 _cell_subsystem_matrix_W_4_5 _cell_subsystem_matrix_W_5_1 _cell_subsystem_matrix_W_5_2 _cell_subsystem_matrix_W_5_3 _cell_subsystem_matrix_W_5_4 _cell_subsystem_matrix_W_5_5 1 '1-st subsystem' 1 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 1 2 '2-nd subsystem' 1 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 1 0 0 1 0 0 0 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.66666 0.00000 -0.33333 2 0.00000 1.62500 0.00000 _exptl_crystal_type_of_structure comp _exptl_crystal_description plate _exptl_crystal_colour ? _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.03 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 4.5572 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 313 _exptl_absorpt_coefficient_mu 10.798 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source ? _diffrn_radiation_monochromator ? _diffrn_measurement_device_type 'Bruker Kappa CCD' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 4288 _diffrn_reflns_av_R_equivalents 0.0051 _diffrn_reflns_av_unetI/netI 0.0454 _diffrn_reflns_theta_min 5.80 _diffrn_reflns_theta_max 44.98 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_reduction_process ? _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_2_max 5 _diffrn_reflns_limit_index_m_2_min -1 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _refln_index_h _refln_index_k _refln_index_l _refln_index_m_1 _refln_index_m_2 0 0 0 0 2 0 0 0 0 4 1 0 0 0 1 1 0 0 0 3 1 0 0 0 5 2 0 0 -1 0 2 0 0 0 0 2 0 0 0 2 2 0 0 0 4 2 0 0 1 0 3 0 0 0 1 3 0 0 0 3 4 0 0 -1 0 4 0 0 0 0 4 0 0 0 2 4 0 0 0 4 4 0 0 1 0 5 0 0 0 1 5 0 0 0 3 6 0 0 -1 0 6 0 0 0 0 6 0 0 0 2 7 0 0 0 1 8 0 0 -1 0 8 0 0 0 0 8 0 0 0 2 9 0 0 0 1 1 1 0 0 0 1 1 0 1 0 2 1 0 0 -1 2 1 0 0 1 3 1 0 -1 0 3 1 0 0 0 3 1 0 1 0 5 1 0 0 0 5 1 0 1 0 6 1 0 0 -1 6 1 0 0 1 7 1 0 0 0 9 1 0 0 0 0 2 0 0 0 0 2 0 1 0 1 2 0 0 1 2 2 0 -1 0 2 2 0 0 0 2 2 0 1 0 3 2 0 0 1 4 2 0 -1 0 4 2 0 0 0 4 2 0 1 0 5 2 0 0 -1 5 2 0 0 1 6 2 0 -1 0 6 2 0 0 0 7 2 0 0 -1 7 2 0 0 1 8 2 0 -1 0 8 2 0 0 0 1 3 0 0 0 1 3 0 1 0 2 3 0 0 -1 2 3 0 0 1 3 3 0 0 0 3 3 0 1 0 5 3 0 0 0 6 3 0 0 -1 6 3 0 0 1 7 3 0 0 0 8 3 0 0 -1 0 4 0 0 0 1 4 0 0 -1 2 4 0 0 0 2 4 0 1 0 4 4 0 -1 0 4 4 0 0 0 4 4 0 1 0 5 4 0 0 -1 5 4 0 0 1 6 4 0 -1 0 6 4 0 0 0 7 4 0 0 -1 8 4 0 0 0 1 5 0 -1 0 1 5 0 1 0 5 5 0 0 0 0 6 0 0 0 2 6 0 0 0 4 6 0 0 0 1 7 0 0 0 3 7 0 0 0 0 8 0 0 0 2 8 0 0 0 4 8 0 0 0 5 8 0 0 -1 -9 0 1 0 1 -8 0 1 0 0 -8 0 1 0 2 -8 0 1 1 0 -7 0 1 0 1 -6 0 1 0 0 -6 0 1 0 2 -6 0 1 1 0 -5 0 1 0 1 -5 0 1 0 3 -4 0 1 -1 0 -4 0 1 0 0 -4 0 1 0 2 -4 0 1 0 4 -4 0 1 1 0 -3 0 1 0 1 -3 0 1 0 3 -3 0 1 0 5 -2 0 1 -1 0 -2 0 1 0 0 -2 0 1 0 2 -2 0 1 0 4 -1 0 1 0 1 -1 0 1 0 3 0 0 1 0 2 0 0 1 0 4 1 0 1 0 1 1 0 1 0 3 2 0 1 -1 0 2 0 1 0 0 2 0 1 0 2 2 0 1 0 4 2 0 1 1 0 3 0 1 0 1 3 0 1 0 3 4 0 1 -1 0 4 0 1 0 0 4 0 1 0 2 4 0 1 0 4 4 0 1 1 0 5 0 1 0 1 5 0 1 0 3 6 0 1 -1 0 6 0 1 0 0 6 0 1 0 2 7 0 1 0 1 8 0 1 -1 0 8 0 1 0 0 8 0 1 0 2 9 0 1 0 1 -9 1 1 0 0 -9 1 1 1 0 -8 1 1 0 -1 -7 1 1 0 0 -7 1 1 1 0 -6 1 1 0 -1 -6 1 1 0 1 -5 1 1 -1 0 -5 1 1 0 0 -4 1 1 0 -1 -4 1 1 0 1 -3 1 1 -1 0 -3 1 1 0 0 -3 1 1 1 0 -2 1 1 0 -1 -2 1 1 0 1 -1 1 1 -1 0 -1 1 1 0 0 1 1 1 0 0 1 1 1 1 0 2 1 1 0 -1 3 1 1 -1 0 3 1 1 0 0 3 1 1 1 0 4 1 1 0 -1 4 1 1 0 1 5 1 1 -1 0 5 1 1 0 0 5 1 1 1 0 7 1 1 -1 0 7 1 1 0 0 8 1 1 0 -1 9 1 1 -1 0 9 1 1 0 0 -8 2 1 0 0 -8 2 1 1 0 -6 2 1 0 0 -6 2 1 1 0 -5 2 1 0 -1 -5 2 1 0 1 -4 2 1 -1 0 -4 2 1 0 0 -4 2 1 1 0 -3 2 1 0 -1 -3 2 1 0 1 -2 2 1 -1 0 -2 2 1 0 0 -2 2 1 1 0 0 2 1 -1 0 0 2 1 0 0 0 2 1 1 0 1 2 1 0 1 2 2 1 -1 0 2 2 1 0 0 2 2 1 1 0 3 2 1 0 -1 3 2 1 0 1 4 2 1 0 0 4 2 1 1 0 5 2 1 0 -1 5 2 1 0 1 6 2 1 -1 0 6 2 1 0 0 8 2 1 -1 0 8 2 1 0 0 9 2 1 0 -1 -9 3 1 0 0 -8 3 1 0 -1 -7 3 1 0 0 -7 3 1 1 0 -5 3 1 -1 0 -5 3 1 0 0 -4 3 1 0 -1 -4 3 1 0 1 -3 3 1 -1 0 -3 3 1 0 0 -2 3 1 0 -1 -2 3 1 0 1 -1 3 1 -1 0 -1 3 1 0 0 1 3 1 0 0 1 3 1 1 0 2 3 1 0 -1 3 3 1 0 0 3 3 1 1 0 4 3 1 0 -1 4 3 1 0 1 5 3 1 0 0 5 3 1 1 0 6 3 1 0 -1 7 3 1 0 0 -8 4 1 0 0 -6 4 1 0 0 -5 4 1 0 -1 -5 4 1 0 1 -4 4 1 -1 0 -4 4 1 0 0 -3 4 1 0 -1 -3 4 1 0 1 -2 4 1 -1 0 -2 4 1 0 0 -2 4 1 1 0 -1 4 1 0 1 0 4 1 -1 0 0 4 1 0 0 1 4 1 0 -1 2 4 1 0 0 2 4 1 1 0 3 4 1 0 -1 4 4 1 -1 0 4 4 1 0 0 4 4 1 1 0 5 4 1 0 -1 5 4 1 0 1 6 4 1 0 0 8 4 1 0 0 -5 5 1 0 0 1 5 1 -1 0 1 5 1 1 0 5 5 1 0 0 -6 6 1 0 0 -4 6 1 0 0 -3 6 1 0 -1 -2 6 1 0 0 0 6 1 -1 0 0 6 1 0 0 2 6 1 0 0 3 6 1 0 -1 4 6 1 0 0 -5 7 1 0 0 -4 7 1 0 -1 -3 7 1 0 0 -1 7 1 0 0 1 7 1 -1 0 1 7 1 0 0 3 7 1 -1 0 3 7 1 0 0 5 7 1 0 0 -4 8 1 0 0 -2 8 1 0 0 0 8 1 0 0 2 8 1 0 0 4 8 1 0 0 -9 0 2 0 1 -8 0 2 0 0 -8 0 2 0 2 -8 0 2 1 0 -7 0 2 0 1 -6 0 2 0 0 -6 0 2 0 2 -6 0 2 1 0 -5 0 2 0 1 -5 0 2 0 3 -4 0 2 -1 0 -4 0 2 0 0 -4 0 2 0 2 -4 0 2 0 4 -4 0 2 1 0 -3 0 2 0 1 -3 0 2 0 3 -3 0 2 0 5 -2 0 2 -1 0 -2 0 2 0 0 -2 0 2 0 2 -2 0 2 0 4 -2 0 2 1 0 -1 0 2 0 1 -1 0 2 0 5 0 0 2 0 2 0 0 2 0 4 1 0 2 0 1 1 0 2 0 3 1 0 2 0 5 2 0 2 -1 0 2 0 2 0 0 2 0 2 0 2 2 0 2 0 4 2 0 2 1 0 3 0 2 0 1 3 0 2 0 3 4 0 2 -1 0 4 0 2 0 0 4 0 2 0 2 4 0 2 0 4 4 0 2 1 0 5 0 2 0 1 5 0 2 0 3 6 0 2 -1 0 6 0 2 0 0 6 0 2 0 2 7 0 2 0 1 8 0 2 -1 0 8 0 2 0 0 8 0 2 0 2 9 0 2 0 1 -9 1 2 0 0 -8 1 2 0 -1 -7 1 2 0 0 -7 1 2 1 0 -6 1 2 0 -1 -6 1 2 0 1 -5 1 2 -1 0 -5 1 2 0 0 -5 1 2 1 0 -4 1 2 0 -1 -4 1 2 0 1 -3 1 2 -1 0 -3 1 2 0 0 -3 1 2 1 0 -2 1 2 0 -1 -1 1 2 -1 0 -1 1 2 0 0 0 1 2 0 1 1 1 2 -1 0 1 1 2 0 0 1 1 2 1 0 2 1 2 0 -1 2 1 2 0 1 3 1 2 -1 0 3 1 2 0 0 3 1 2 1 0 4 1 2 0 -1 4 1 2 0 1 5 1 2 -1 0 5 1 2 0 0 5 1 2 1 0 7 1 2 -1 0 7 1 2 0 0 8 1 2 0 -1 8 1 2 0 1 9 1 2 0 0 -8 2 2 0 0 -7 2 2 0 -1 -7 2 2 0 1 -6 2 2 0 0 -6 2 2 1 0 -5 2 2 0 -1 -5 2 2 0 1 -4 2 2 -1 0 -4 2 2 0 0 -4 2 2 1 0 -3 2 2 0 -1 -2 2 2 -1 0 -2 2 2 0 0 -2 2 2 1 0 -1 2 2 0 1 0 2 2 -1 0 0 2 2 0 0 0 2 2 1 0 1 2 2 0 -1 2 2 2 -1 0 2 2 2 0 0 2 2 2 1 0 3 2 2 0 -1 3 2 2 0 1 4 2 2 0 0 4 2 2 1 0 5 2 2 0 -1 6 2 2 -1 0 6 2 2 0 0 7 2 2 0 -1 7 2 2 0 1 8 2 2 -1 0 8 2 2 0 0 -9 3 2 0 0 -7 3 2 0 0 -7 3 2 1 0 -6 3 2 0 -1 -6 3 2 0 1 -5 3 2 0 0 -5 3 2 1 0 -4 3 2 0 -1 -4 3 2 0 1 -3 3 2 -1 0 -3 3 2 0 0 -1 3 2 -1 0 -1 3 2 0 0 1 3 2 0 0 1 3 2 1 0 2 3 2 0 -1 3 3 2 0 0 3 3 2 1 0 4 3 2 0 -1 5 3 2 0 0 5 3 2 1 0 6 3 2 0 -1 7 3 2 0 0 -8 4 2 0 0 -7 4 2 0 -1 -6 4 2 0 0 -5 4 2 0 -1 -4 4 2 -1 0 -4 4 2 0 0 -3 4 2 0 -1 -2 4 2 -1 0 -2 4 2 0 0 -1 4 2 0 -1 0 4 2 -1 0 0 4 2 0 0 0 4 2 1 0 1 4 2 0 -1 2 4 2 0 0 2 4 2 1 0 3 4 2 0 -1 4 4 2 0 0 4 4 2 1 0 6 4 2 -1 0 6 4 2 0 0 7 4 2 0 -1 8 4 2 0 0 -5 5 2 0 0 -5 5 2 1 0 -3 5 2 1 0 1 5 2 0 0 -5 6 2 0 -1 -4 6 2 0 0 -2 6 2 0 0 -1 6 2 0 1 0 6 2 0 0 2 6 2 0 0 2 6 2 1 0 4 6 2 0 0 6 6 2 0 0 -5 7 2 0 0 -3 7 2 0 0 -1 7 2 0 0 1 7 2 0 0 3 7 2 0 0 -4 8 2 0 0 -2 8 2 0 0 0 8 2 0 0 1 8 2 0 -1 2 8 2 0 0 -9 0 3 0 1 -8 0 3 0 0 -8 0 3 0 2 -7 0 3 0 1 -6 0 3 0 0 -6 0 3 0 2 -6 0 3 1 0 -5 0 3 0 1 -5 0 3 0 3 -4 0 3 -1 0 -4 0 3 0 0 -4 0 3 0 2 -4 0 3 0 4 -4 0 3 1 0 -3 0 3 0 1 -3 0 3 0 5 -2 0 3 -1 0 -2 0 3 0 0 -2 0 3 0 2 -2 0 3 0 4 -2 0 3 1 0 -1 0 3 0 1 -1 0 3 0 3 0 0 3 -1 0 0 0 3 0 2 0 0 3 0 4 0 0 3 1 0 1 0 3 0 1 1 0 3 0 3 2 0 3 -1 0 2 0 3 0 0 2 0 3 0 2 2 0 3 0 4 2 0 3 1 0 3 0 3 0 1 3 0 3 0 3 4 0 3 -1 0 4 0 3 0 0 4 0 3 0 2 4 0 3 0 4 4 0 3 1 0 5 0 3 0 1 5 0 3 0 3 6 0 3 0 0 6 0 3 0 2 6 0 3 0 4 7 0 3 0 1 8 0 3 -1 0 8 0 3 0 0 8 0 3 0 2 8 0 3 1 0 9 0 3 0 1 -9 1 3 0 0 -9 1 3 1 0 -7 1 3 0 0 -7 1 3 1 0 -6 1 3 0 1 -5 1 3 -1 0 -5 1 3 0 0 -4 1 3 0 -1 -4 1 3 0 1 -3 1 3 -1 0 -3 1 3 0 0 -3 1 3 1 0 -2 1 3 0 -1 -2 1 3 0 1 -1 1 3 -1 0 -1 1 3 0 0 -1 1 3 1 0 0 1 3 0 -1 0 1 3 0 1 1 1 3 -1 0 1 1 3 0 0 1 1 3 1 0 2 1 3 0 -1 2 1 3 0 1 3 1 3 -1 0 3 1 3 0 0 3 1 3 1 0 4 1 3 0 -1 4 1 3 0 1 5 1 3 -1 0 5 1 3 0 0 5 1 3 1 0 6 1 3 0 -1 6 1 3 0 1 7 1 3 -1 0 7 1 3 0 0 9 1 3 0 0 -8 2 3 0 0 -7 2 3 0 -1 -7 2 3 0 1 -6 2 3 0 0 -6 2 3 1 0 -5 2 3 0 -1 -5 2 3 0 1 -4 2 3 -1 0 -4 2 3 0 0 -3 2 3 0 -1 -3 2 3 0 1 -2 2 3 -1 0 -2 2 3 0 0 -2 2 3 1 0 -1 2 3 0 -1 -1 2 3 0 1 0 2 3 -1 0 0 2 3 0 0 0 2 3 1 0 2 2 3 -1 0 2 2 3 0 0 2 2 3 1 0 3 2 3 0 -1 3 2 3 0 1 4 2 3 -1 0 4 2 3 0 0 4 2 3 1 0 5 2 3 0 -1 5 2 3 0 1 6 2 3 0 0 8 2 3 -1 0 8 2 3 0 0 -9 3 3 0 0 -7 3 3 0 0 -7 3 3 1 0 -5 3 3 -1 0 -5 3 3 0 0 -5 3 3 1 0 -4 3 3 0 -1 -4 3 3 0 1 -3 3 3 -1 0 -3 3 3 0 0 -2 3 3 0 -1 -2 3 3 0 1 -1 3 3 -1 0 -1 3 3 0 0 1 3 3 0 0 1 3 3 1 0 2 3 3 0 -1 2 3 3 0 1 3 3 3 0 0 3 3 3 1 0 4 3 3 0 -1 4 3 3 0 1 5 3 3 -1 0 5 3 3 0 0 5 3 3 1 0 6 3 3 0 -1 6 3 3 0 1 7 3 3 -1 0 7 3 3 0 0 -8 4 3 0 0 -6 4 3 0 0 -5 4 3 0 -1 -4 4 3 -1 0 -4 4 3 0 0 -3 4 3 0 -1 -3 4 3 0 1 -2 4 3 -1 0 -2 4 3 0 0 -1 4 3 0 -1 0 4 3 -1 0 0 4 3 0 0 0 4 3 1 0 1 4 3 0 -1 2 4 3 0 0 2 4 3 1 0 3 4 3 0 -1 3 4 3 0 1 4 4 3 0 0 4 4 3 1 0 5 4 3 0 -1 5 4 3 0 1 6 4 3 0 0 8 4 3 0 0 -5 5 3 0 0 -3 5 3 1 0 -1 5 3 1 0 3 5 3 0 0 4 5 3 0 -1 -6 6 3 0 0 -5 6 3 0 -1 -4 6 3 0 0 -3 6 3 0 -1 -2 6 3 -1 0 -2 6 3 0 0 0 6 3 0 0 2 6 3 0 0 2 6 3 1 0 4 6 3 0 0 6 6 3 0 0 -5 7 3 0 0 -3 7 3 0 0 -1 7 3 0 0 1 7 3 0 0 2 7 3 0 -1 3 7 3 0 0 5 7 3 0 0 -4 8 3 0 0 -2 8 3 -1 0 -2 8 3 0 0 0 8 3 0 0 2 8 3 0 0 0 9 3 0 -1 -9 0 4 0 1 -8 0 4 0 0 -8 0 4 0 2 -8 0 4 1 0 -7 0 4 0 1 -6 0 4 -1 0 -6 0 4 0 0 -6 0 4 0 2 -5 0 4 0 1 -4 0 4 -1 0 -4 0 4 0 0 -4 0 4 0 2 -4 0 4 0 4 -3 0 4 0 1 -3 0 4 0 3 -3 0 4 0 5 -2 0 4 -1 0 -2 0 4 0 0 -2 0 4 0 2 -2 0 4 0 4 -2 0 4 1 0 -1 0 4 0 1 -1 0 4 0 3 0 0 4 -1 0 0 0 4 0 0 0 0 4 0 2 0 0 4 0 4 0 0 4 1 0 1 0 4 0 1 2 0 4 -1 0 2 0 4 0 0 2 0 4 0 2 2 0 4 0 4 2 0 4 1 0 3 0 4 0 1 3 0 4 0 3 4 0 4 -1 0 4 0 4 0 0 4 0 4 0 2 4 0 4 0 4 4 0 4 1 0 5 0 4 0 1 5 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13 0 0 -7 1 13 0 0 -6 1 13 0 -1 -6 1 13 0 1 -5 1 13 0 0 -3 1 13 0 0 -3 1 13 1 0 -2 1 13 0 -1 -1 1 13 0 0 -1 1 13 1 0 0 1 13 0 -1 0 1 13 0 1 1 1 13 0 0 2 1 13 0 -1 2 1 13 0 1 3 1 13 0 0 3 1 13 1 0 4 1 13 0 -1 4 1 13 0 1 5 1 13 0 0 -8 2 13 0 0 -7 2 13 0 -1 -6 2 13 0 0 -5 2 13 0 -1 -5 2 13 0 1 -4 2 13 -1 0 -4 2 13 0 0 -3 2 13 0 -1 -2 2 13 -1 0 -2 2 13 0 0 -1 2 13 0 -1 -1 2 13 0 1 0 2 13 -1 0 0 2 13 0 0 2 2 13 -1 0 2 2 13 0 0 2 2 13 1 0 4 2 13 0 0 6 2 13 0 0 -7 3 13 0 0 -6 3 13 0 -1 -5 3 13 0 0 -3 3 13 0 0 -1 3 13 0 0 1 3 13 0 0 2 3 13 0 -1 3 3 13 0 0 5 3 13 0 0 -4 4 13 -1 0 -4 4 13 0 0 -2 4 13 -1 0 -2 4 13 0 0 0 4 13 0 0 2 4 13 0 0 -5 5 13 0 0 1 5 13 0 0 3 5 13 -1 0 3 5 13 0 0 -4 6 13 0 0 -2 6 13 0 0 2 6 13 0 0 1 7 13 0 0 -8 0 14 0 0 -8 0 14 1 0 -7 0 14 0 1 -6 0 14 0 0 -6 0 14 0 2 -5 0 14 0 1 -4 0 14 -1 0 -4 0 14 0 0 -4 0 14 0 2 -3 0 14 0 1 -3 0 14 0 3 -2 0 14 -1 0 -2 0 14 0 0 -2 0 14 0 2 -2 0 14 1 0 -1 0 14 0 1 -1 0 14 0 3 0 0 14 -1 0 0 0 14 0 0 0 0 14 0 2 1 0 14 0 1 1 0 14 0 3 2 0 14 -1 0 2 0 14 0 0 2 0 14 0 2 3 0 14 0 1 3 0 14 0 3 4 0 14 0 0 4 0 14 0 2 5 0 14 0 1 -7 1 14 0 0 -7 1 14 1 0 -5 1 14 0 0 -3 1 14 -1 0 -3 1 14 0 0 -3 1 14 1 0 -2 1 14 0 -1 -2 1 14 0 1 -1 1 14 -1 0 -1 1 14 0 0 0 1 14 0 -1 0 1 14 0 1 1 1 14 0 0 1 1 14 1 0 2 1 14 0 -1 2 1 14 0 1 3 1 14 0 0 3 1 14 1 0 5 1 14 0 0 -8 2 14 1 0 -6 2 14 0 0 -6 2 14 1 0 -4 2 14 -1 0 -4 2 14 0 0 -2 2 14 -1 0 -2 2 14 0 0 -2 2 14 1 0 -1 2 14 0 -1 0 2 14 0 0 2 2 14 -1 0 2 2 14 0 0 4 2 14 0 0 6 2 14 0 0 -7 3 14 0 0 -6 3 14 0 -1 -5 3 14 0 0 -3 3 14 0 0 -2 3 14 0 -1 -1 3 14 -1 0 -1 3 14 0 0 1 3 14 -1 0 1 3 14 0 0 1 3 14 1 0 3 3 14 0 0 5 3 14 0 0 -4 4 14 0 0 -4 4 14 1 0 -3 4 14 0 -1 -2 4 14 0 0 0 4 14 0 0 2 4 14 0 0 3 5 14 0 0 -4 6 14 0 0 -2 6 14 0 0 2 6 14 0 0 -8 0 15 1 0 -7 0 15 0 1 -6 0 15 0 0 -5 0 15 0 1 -4 0 15 -1 0 -4 0 15 0 0 -4 0 15 0 2 -4 0 15 1 0 -3 0 15 0 1 -3 0 15 0 3 -2 0 15 -1 0 -2 0 15 0 0 -2 0 15 0 2 -2 0 15 1 0 -1 0 15 0 1 -1 0 15 0 3 0 0 15 0 0 0 0 15 0 2 0 0 15 1 0 1 0 15 0 1 2 0 15 0 0 2 0 15 0 2 2 0 15 1 0 3 0 15 0 1 3 0 15 0 3 4 0 15 0 0 4 0 15 0 2 4 0 15 1 0 5 0 15 0 1 -7 1 15 0 0 -5 1 15 0 0 -4 1 15 0 -1 -4 1 15 0 1 -3 1 15 -1 0 -3 1 15 0 0 -2 1 15 0 1 -1 1 15 -1 0 -1 1 15 0 0 0 1 15 0 -1 0 1 15 0 1 1 1 15 0 0 1 1 15 1 0 2 1 15 0 -1 2 1 15 0 1 3 1 15 0 0 5 1 15 0 0 -6 2 15 0 0 -5 2 15 0 -1 -4 2 15 0 0 -4 2 15 1 0 -2 2 15 0 0 -2 2 15 1 0 0 2 15 0 0 1 2 15 0 -1 2 2 15 0 0 2 2 15 1 0 4 2 15 0 0 -7 3 15 0 0 -5 3 15 0 0 -4 3 15 0 -1 -3 3 15 0 0 -1 3 15 -1 0 -1 3 15 0 0 1 3 15 0 0 3 3 15 0 0 5 3 15 0 0 -4 4 15 0 0 -2 4 15 0 0 0 4 15 0 0 1 4 15 0 -1 2 4 15 0 0 3 5 15 0 0 -2 6 15 0 0 -7 0 16 0 1 -6 0 16 0 0 -5 0 16 0 1 -4 0 16 -1 0 -4 0 16 0 0 -4 0 16 0 2 -4 0 16 1 0 -3 0 16 0 1 -2 0 16 -1 0 -2 0 16 0 0 -2 0 16 0 2 -2 0 16 1 0 -1 0 16 0 1 0 0 16 -1 0 0 0 16 0 0 0 0 16 0 2 0 0 16 1 0 1 0 16 0 1 2 0 16 0 0 2 0 16 0 2 2 0 16 1 0 3 0 16 0 1 4 0 16 0 0 4 0 16 1 0 5 0 16 0 1 -7 1 16 0 0 -5 1 16 0 0 -4 1 16 0 -1 -4 1 16 0 1 -3 1 16 -1 0 -3 1 16 0 0 -1 1 16 0 0 0 1 16 0 -1 1 1 16 0 0 2 1 16 0 -1 2 1 16 0 1 3 1 16 0 0 4 1 16 0 -1 5 1 16 0 0 -6 2 16 0 0 -4 2 16 0 0 -3 2 16 0 -1 -2 2 16 -1 0 -2 2 16 0 0 -2 2 16 1 0 0 2 16 -1 0 0 2 16 0 0 0 2 16 1 0 2 2 16 0 0 2 2 16 1 0 4 2 16 0 0 -5 3 16 0 0 -3 3 16 -1 0 -3 3 16 0 0 -1 3 16 0 0 1 3 16 0 0 3 3 16 0 0 -4 4 16 0 0 -2 4 16 0 0 0 4 16 0 0 -3 5 16 0 0 -6 0 17 0 0 -5 0 17 0 1 -4 0 17 0 0 -4 0 17 0 2 -3 0 17 0 1 -3 0 17 0 3 -2 0 17 -1 0 -2 0 17 0 0 -2 0 17 0 2 -1 0 17 0 1 0 0 17 0 0 0 0 17 0 2 0 0 17 1 0 1 0 17 0 1 2 0 17 0 0 2 0 17 1 0 3 0 17 0 1 4 0 17 0 0 -5 1 17 0 0 -3 1 17 0 0 -3 1 17 1 0 -2 1 17 0 -1 -2 1 17 0 1 -1 1 17 0 0 1 1 17 0 0 2 1 17 0 -1 3 1 17 0 0 -6 2 17 0 0 -4 2 17 -1 0 -4 2 17 0 0 -2 2 17 -1 0 -2 2 17 0 0 0 2 17 -1 0 0 2 17 0 0 2 2 17 0 0 2 2 17 1 0 4 2 17 0 0 -5 3 17 0 0 -3 3 17 0 0 -1 3 17 0 0 3 3 17 0 0 -4 4 17 0 0 -2 4 17 -1 0 -2 4 17 0 0 0 4 17 0 0 -3 5 17 0 0 -6 0 18 0 0 -5 0 18 0 1 -4 0 18 -1 0 -4 0 18 0 0 -4 0 18 0 2 -3 0 18 0 1 -2 0 18 -1 0 -2 0 18 0 0 -2 0 18 0 2 -1 0 18 0 1 1 0 18 0 1 2 0 18 0 0 3 0 18 0 1 4 0 18 0 0 -5 1 18 0 0 -3 1 18 0 0 -3 1 18 1 0 -2 1 18 0 -1 -2 1 18 0 1 -1 1 18 0 0 1 1 18 0 0 1 1 18 1 0 3 1 18 0 0 -4 2 18 -1 0 -4 2 18 0 0 -2 2 18 -1 0 -2 2 18 0 0 -1 2 18 0 -1 0 2 18 0 0 2 2 18 0 0 -5 3 18 0 0 -3 3 18 0 0 -1 3 18 0 0 1 3 18 0 0 2 3 18 0 -1 -4 4 18 0 0 -2 4 18 0 0 -5 0 19 0 1 -4 0 19 -1 0 -4 0 19 0 0 -3 0 19 0 1 -2 0 19 0 2 -1 0 19 0 1 0 0 19 0 0 1 0 19 0 1 2 0 19 0 0 3 0 19 0 1 -5 1 19 0 0 -4 1 19 0 -1 -3 1 19 -1 0 -3 1 19 0 0 -1 1 19 0 0 1 1 19 0 0 3 1 19 0 0 -4 2 19 0 0 -2 2 19 0 0 0 2 19 0 0 2 2 19 0 0 -3 3 19 0 0 -1 3 19 0 0 -2 4 19 0 0 -4 0 20 0 0 -3 0 20 0 1 -2 0 20 0 0 -2 0 20 0 2 -2 0 20 1 0 -1 0 20 0 1 0 0 20 0 0 1 0 20 0 1 2 0 20 0 0 2 0 20 1 0 -3 1 20 -1 0 -3 1 20 0 0 -1 1 20 0 0 1 1 20 0 0 -4 2 20 0 0 -2 2 20 0 0 0 2 20 0 0 -1 3 20 0 0 -2 0 21 -1 0 -2 0 21 0 0 -1 0 21 0 1 0 0 21 0 0 -3 1 21 0 0 _reflns_number_total 2492 _reflns_number_gt 1673 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.0629 _refine_ls_R_factor_gt 0.0327 _refine_ls_wR_factor_gt 0.0294 _refine_ls_wR_factor_ref 0.0322 _refine_ls_goodness_of_fit_ref 1.66 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 2492 _refine_ls_number_parameters 78 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/\s^2^(F)' _refine_ls_shift/su_max 0.0158 _refine_ls_shift/su_mean 0.0016 _refine_diff_density_max 0.67 _refine_diff_density_min -0.71 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 1329 0.0259 Sub1 'Subsystem 1' 761 0.0317 Sub2 'Subsystem 2' 420 0.0222 Cmn 'Common reflections' 148 0.0226 Mod1 'q1 modulation' 737 0.0795 Mod2 'q2 modulation' 403 0.1190 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca 0.226 0.306 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Co 0.349 0.972 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' _computing_molecular_graphics ? _computing_publication_material 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' loop_ _atom_site_type_symbol _atom_site_label _atom_site_subsystem_code _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ca Ca 1 0.43009(6) 0 0.27488(3) 0.00852(6) Uani d . 1 . . O O1 1 0.0527(2) 0 0.66413(10) 0.0109(2) Uani d . 1 . . Co Co1a 1 0 0 0.5 0.0039(4) Uiso d . 0.279(5) . . Co Co1b 1 0.0766(7) 0.0666(8) 0.5 0.0044(2) Uiso d . 0.1685(14) . . O O2a 1 0.1072(19) 0.5 0.4996(4) 0.0099(14) Uiso d . 0.268(10) . . O O2b 1 0 0.421(2) 0.5 0.0080(15) Uiso d . 0.205(8) . . Co Co2 2 0.75 0.75 0 0.00315(4) Uani d . 0.9498 . . O O3 2 0.38597(15) 0.75 -0.09328(7) 0.00587(14) Uani d . 0.9757 . . loop_ _atom_site_aniso_label _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 _atom_site_aniso_type_symbol Ca 0.00730(10) 0.00866(12) 0.00953(10) 0 0.00093(8) 0 Ca O1 0.0109(4) 0.0109(5) 0.0109(4) 0 0.0011(3) 0 O Co2 0.00219(6) 0.00285(7) 0.00444(7) 0 0.00057(5) 0 Co O3 0.0047(2) 0.0054(3) 0.0076(3) 0 0.00127(19) 0 O 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 0.66666 0.00000 -0.33333 2 0.00000 1.62500 0.00000 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 Cax1 Ca x 1 Cay1 Ca y 1 Caz1 Ca z 1 Cax2 Ca x 2 Cay2 Ca y 2 Caz2 Ca 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 Co1ax1 Co1a x 1 Co1ay1 Co1a y 1 Co1az1 Co1a z 1 Co1ax2 Co1a x 2 Co1ay2 Co1a y 2 Co1az2 Co1a z 2 Co1bx1 Co1b x 1 Co1by1 Co1b y 1 Co1bz1 Co1b z 1 Co1bx2 Co1b x 2 Co1by2 Co1b y 2 Co1bz2 Co1b z 2 O2ax1 O2a x 1 O2ay1 O2a y 1 O2az1 O2a z 1 O2ax2 O2a x 2 O2ay2 O2a y 2 O2az2 O2a z 2 O2bx1 O2b x 1 O2by1 O2b y 1 O2bz1 O2b z 1 O2bx2 O2b x 2 O2by2 O2b y 2 O2bz2 O2b z 2 Co2x1 Co2 x 1 Co2y1 Co2 y 1 Co2z1 Co2 z 1 Co2x2 Co2 x 2 Co2y2 Co2 y 2 Co2z2 Co2 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 Cax1 0.0006(2) 0.0012(2) Cay1 0 0 Caz1 0.00308(10) 0.00050(10) Cax2 0 -0.01517(16) Cay2 -0.0012(4) 0 Caz2 0 0.00035(9) O1x1 -0.0009(7) -0.0011(7) O1y1 0 0 O1z1 -0.0030(3) 0.0005(3) O1x2 0 -0.0027(7) O1y2 0.0017(12) 0 O1z2 0 -0.0006(3) Co1ax1 0 -0.011(3) Co1ay1 0 0 Co1az1 0 0 Co1ax2 0 -0.0057(18) Co1ay2 0 0 Co1az2 0 0 Co1bx1 0.0167(15) 0.0035(12) Co1by1 -0.0033(18) -0.0138(15) Co1bz1 0 0 Co1bx2 0.0121(7) -0.0050(9) Co1by2 -0.0276(9) -0.0112(10) Co1bz2 0 0 O2ax1 0.012(5) -0.006(4) O2ay1 0 0 O2az1 0 0 O2ax2 0 0 O2ay2 0.029(3) 0 O2az2 0 0 O2bx1 0 0.020(7) O2by1 -0.014(4) 0 O2bz1 0 0 O2bx2 0.014(4) -0.011(3) O2by2 0 0 O2bz2 0 0 Co2x1 0 0 Co2y1 0 0 Co2z1 0 0 Co2x2 0.00568(9) 0 Co2y2 0 0 Co2z2 0.00418(4) 0 O3x1 0 0 O3y1 0 0 O3z1 0 0 O3x2 0.0067(3) 0 O3y2 0 0 O3z2 0.00295(16) 0 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Co1ao1 Co1a 1 Co1ao2 Co1a 2 Co1bo1 Co1b 1 Co1bo2 Co1b 2 O2ao1 O2a 1 O2ao2 O2a 2 O2bo1 O2b 1 O2bo2 O2b 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Co1ao1 -0.178(10) 0 Co1ao2 0 0 Co1bo1 0.008(3) 0.137(3) Co1bo2 0.053(3) 0.040(3) O2ao1 0 0.189(18) O2ao2 0 0 O2bo1 -0.128(14) 0 O2bo2 0 0 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_publ_flag _geom_bond_distance_max _geom_bond_distance_min _geom_bond_distance_av Co2 O3 . . yes 1.9053(18) 1.9028(17) 1.9040(12) Co2 O3 . 3_665 yes 1.9142(6) 1.8868(6) 1.9003(9) Co2 O3 . 3_675 yes 1.9142(6) 1.8868(6) 1.9003(9) # Co2 O31 . 1_545 yes 1.9143(6) 1.8866(6) 1.9003(6) # Co2 O31 . . yes 1.9143(6) 1.8866(6) 1.9003(6) # Co2 O31 . 3_775 yes 1.9053(8) 1.9028(8) 1.9040(7) 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_publ_flag _geom_angle_max _geom_angle_min _geom_angle_av O3 Co2 O3 . . 3_665 yes 86.65(3) 84.11(3) 85.37(4) O3 Co2 O3 . . 3_675 yes 86.65(3) 84.11(3) 85.37(4) # O3 Co2 O31 . . 1_545 yes 96.26(3) 93.02(3) 94.62(4) # O3 Co2 O31 . . . yes 96.26(3) 93.02(3) 94.62(4) # O3 Co2 O31 . . 3_775 yes 179.89(3) 179.11(7) 179.43(5) O3 Co2 O3 3_665 . . yes 86.65(4) 84.11(3) 85.37(4) O3 Co2 O3 3_665 . 3_675 yes 95.86(3) 94.17(3) 95.02(4) # O3 Co2 O31 3_665 . 1_545 yes 84.99(4) 84.95(3) 84.97(3) # O3 Co2 O31 3_665 . . yes 179.76(5) 178.01(4) 178.73(4) # O3 Co2 O31 3_665 . 3_775 yes 96.23(3) 93.00(3) 94.62(4) O3 Co2 O3 3_675 . . yes 86.65(4) 84.11(3) 85.37(4) O3 Co2 O3 3_675 . 3_665 yes 95.86(3) 94.17(3) 95.02(4) # O3 Co2 O31 3_675 . 1_545 yes 179.76(5) 178.01(4) 178.73(4) # O3 Co2 O31 3_675 . . yes 84.99(4) 84.95(3) 84.97(3) # O3 Co2 O31 3_675 . 3_775 yes 96.23(3) 93.00(3) 94.62(4) # O31 Co2 O31 1_545 . . yes 95.84(3) 94.14(3) 95.02(3) # O31 Co2 O31 1_545 . 3_775 yes 86.63(3) 84.10(3) 85.37(3) # O31 Co2 O31 . . 1_545 yes 95.84(3) 94.14(3) 95.02(3) # O31 Co2 O31 . . 3_775 yes 86.63(3) 84.10(3) 85.37(3) # O31 Co2 O31 3_775 . 1_545 yes 86.63(3) 84.10(3) 85.37(3) # O31 Co2 O31 3_775 . . yes 86.63(3) 84.10(3) 85.37(3)