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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 2008-07-04 _journal_date_accepted 2008-09-18 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2008 _journal_volume 64 _journal_issue 6 _journal_page_first 676 _journal_page_last 683 _journal_paper_doi https://doi.org/10.1107/S0108768108030152 _journal_paper_category FA _journal_coeditor_code SN5073 _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 ;Original disorder-order transition related to electronic and magnetic properties in the thermoelectric misfit phase [Ca~2~CoO~3~][CoO~2~]~1.62~ ; 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 ; data_I _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'Ca2 Co2.511 O6.138' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_weight 326.3 _chemical_melting_point ? _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'X2/m' _space_group_ssg_name X2/m(0\d0)-(\a\0\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 236.8247 _cell_formula_units_Z 2 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature ? _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 ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 4.5749 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 314 _exptl_absorpt_coefficient_mu 10.851 _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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 2014 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_unetI/netI 0.0613 _diffrn_reflns_theta_min 5.80 _diffrn_reflns_theta_max 32.07 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 16 _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 4 _diffrn_reflns_limit_index_m_2_min -1 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _reflns_number_total 2014 _reflns_number_gt 841 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_all 0.1165 _refine_ls_R_factor_gt 0.0337 _refine_ls_wR_factor_gt 0.0234 _refine_ls_wR_factor_ref 0.0254 _refine_ls_goodness_of_fit_ref 1.76 _refine_ls_restrained_S_all ? _refine_ls_number_reflns 2014 _refine_ls_number_parameters 76 _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 0.0154 _refine_ls_shift/su_mean 0.0012 _refine_diff_density_max 1.97 _refine_diff_density_min -2.40 _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' 582 0.0264 Sub1 'Subsystem 1' 328 0.0344 Sub2 'Subsystem 2' 184 0.0236 Cmn 'Common reflections' 70 0.0169 Mod1 'q1 modulation' 804 0.0594 Mod2 'q2 modulation' 627 0.1384 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 0.43024(7) 0 0.27564(3) 0.01225(12) Uani d . 1 . . O O1 1 0.0529(2) 0 0.66415(10) 0.0142(4) Uani d . 1 . . Co Co1a 1 0 0 0.5 0.0103(11) Uiso d . 0.2593 . . Co Co1b 1 0.0686(14) 0 0.5001(4) 0.0317(6) Uani d . 0.354 . . O O2a 1 0.0672(17) 0.5 0.5003(3) 0.0284(17) Uani d . 0.4835 . . Co Co2 2 0.75 0.75 0 0.00545(10) Uani d . 0.9498 . . O O3 2 0.3861(2) 0.75 -0.09310(9) 0.0089(3) 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 0.0113(2) 0.0135(2) 0.0117(2) 0 0.00090(15) 0 Ca O1 0.0167(7) 0.0162(7) 0.0097(7) 0 0.0017(5) 0 O Co1b 0.0195(12) 0.0723(11) 0.0032(6) 0 0.0015(6) 0 Co O2a 0.005(4) 0.068(2) 0.0111(13) 0 0 0 O Co2 0.00421(15) 0.0062(2) 0.00588(14) 0 0.00061(10) 0 Co O3 0.0063(5) 0.0098(8) 0.0105(5) 0 0.0008(4) 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 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 0.00099(19) 0.00164(19) Cay1 0 0 Caz1 0.00593(10) 0.00098(10) Cax2 0 -0.0150(2) Cay2 -0.0026(4) 0 Caz2 0 0.00029(13) O1x1 -0.0025(5) -0.0037(6) O1y1 0 0 O1z1 -0.0061(3) 0.0016(3) O1x2 0 -0.0029(8) O1y2 -0.0028(12) 0 O1z2 0 -0.0010(4) Co1ax1 0 0.071(6) Co1ay1 0 0 Co1az1 0 0.004(3) Co1ax2 0 -0.0025(16) Co1ay2 0 0 Co1az2 0 0 Co1bx1 0.0302(17) 0.007(2) Co1by1 0 0 Co1bz1 0 -0.0011(4) Co1bx2 0 -0.0063(10) Co1by2 0 0 Co1bz2 0 -0.0005(2) O2ax1 0.031(5) 0.038(4) O2ay1 0 0 O2az1 -0.0032(15) 0 O2ax2 0 0.009(4) O2ay2 0.009(5) 0 O2az2 0 0 Co2x1 0 -0.00071(19) Co2y1 0 0 Co2z1 0 0.00044(10) Co2x2 0.00553(11) 0 Co2y2 0 0 Co2z2 0.00414(5) 0 O3x1 0.0012(6) -0.0022(6) O3y1 0 0 O3z1 0 0 O3x2 0.0069(4) 0 O3y2 0 0.0030(9) O3z2 0.00298(17) 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 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Co1ao1 -0.25(2) 0 Co1ao2 0 0 Co1bo1 0.009(4) 0.194(5) Co1bo2 0 0 O2ao1 -0.104(9) 0.369(14) O2ao2 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 Ca O1 . 3_556 yes 2.626(8) 2.422(8) 2.516(6) Ca O1 . 3_656 yes 2.587(7) 2.410(7) 2.495(5) Ca O3 . 3_665 yes 2.882(3) 2.255(4) 59.29(7) Ca O3 . 3_675 yes 4.200(4) 2.427(3) 78.50(7) # Ca O11 . 3_656 yes 2.3831(12) 2.3553(19) 2.3675(16) # Ca O11 . 3_666 yes 2.3831(12) 2.3553(19) 2.3675(16) # Ca O31 . 3_665 yes 3.945(4) 2.3532(16) 74.00(5) # Ca O31 . 3_675 yes 3.1979(15) 2.2919(18) 62.42(5) Co2 O3 . . yes 1.913(4) 1.894(4) 1.903(4) Co2 O3 . 3_665 yes 1.908(2) 1.891(3) 1.899(2) Co2 O3 . 3_675 yes 1.908(2) 1.891(3) 1.899(2) # Co2 O31 . 1_545 yes 1.908(2) 1.890(3) 1.8994(16) # Co2 O31 . . yes 1.908(2) 1.890(3) 1.8994(16) # Co2 O31 . 3_775 yes 1.913(3) 1.8939(15) 1.9025(19) # Ca1 O1 . 3_656 yes 2.384(3) 2.355(3) 2.368(3) # Ca1 O1 . 3_666 yes 2.384(3) 2.355(3) 2.368(3) # Ca1 O3 . 3_665 yes 4.6684(18) 2.759(3) 88.35(6) # Ca1 O3 . 3_675 yes 2.631(3) 2.312(2) 59.09(7) # Ca1 O3 . 3_685 yes 4.638(2) 2.746(3) 88.42(6) # Ca1 O11 . 3_666 yes 2.622(7) 2.427(4) 2.516(4) # Ca1 O11 . 3_766 yes 2.583(5) 2.414(4) 2.495(4) # Ca1 O31 . 3_775 yes 3.537(3) 2.290(2) 66.52(5) # Ca1 O31 . 3_785 yes 3.5180(17) 2.269(2) 66.49(5) 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 O1 Ca O1 3_556 . 3_656 yes 152.9(3) 145.4(3) 150.1(2) # O1 Ca O11 3_556 . 3_656 yes 88.8(2) 83.34(19) 85.7(2) # O1 Ca O11 3_556 . 3_666 yes 88.8(2) 83.34(19) 85.7(2) O1 Ca O1 3_656 . 3_556 yes 152.9(3) 145.4(3) 150.1(2) # O1 Ca O11 3_656 . 3_656 yes 88.90(18) 83.88(18) 86.19(19) # O1 Ca O11 3_656 . 3_666 yes 88.90(18) 83.88(18) 86.19(19) # O3 Ca O11 3_665 . 3_656 yes 121.5(2) 66.59(19) 91.9(2) # O3 Ca O11 3_665 . 3_666 yes 142.4(2) 85.9(2) 115.4(2) # O3 Ca O11 3_675 . 3_656 yes 159.8(2) 128.7(2) 146.1(2) # O3 Ca O11 3_675 . 3_666 yes 80.1(2) 46.54(19) 61.0(2) # O11 Ca O11 3_656 . 3_666 yes 148.7(2) 147.5(2) 148.1(2) # O11 Ca O11 3_666 . 3_656 yes 148.7(2) 147.5(2) 148.1(2) O3 Co2 O3 . . 3_665 yes 86.60(10) 84.01(10) 85.31(10) O3 Co2 O3 . . 3_675 yes 86.60(10) 84.01(10) 85.31(10) # O3 Co2 O31 . . 1_545 yes 96.45(10) 92.77(11) 94.69(10) # O3 Co2 O31 . . . yes 96.45(10) 92.77(11) 94.69(10) # O3 Co2 O31 . . 3_775 yes 179.91(10) 178.67(14) 179.38(11) O3 Co2 O3 3_665 . . yes 86.60(13) 84.01(11) 85.31(13) O3 Co2 O3 3_665 . 3_675 yes 96.34(12) 93.83(10) 95.08(11) # O3 Co2 O31 3_665 . 1_545 yes 85.01(10) 84.84(10) 84.91(10) # O3 Co2 O31 3_665 . . yes 179.75(9) 177.52(11) 178.62(10) # O3 Co2 O31 3_665 . 3_775 yes 96.41(12) 92.73(11) 94.69(13) O3 Co2 O3 3_675 . . yes 86.60(13) 84.01(11) 85.31(13) O3 Co2 O3 3_675 . 3_665 yes 96.34(12) 93.83(10) 95.08(11) # O3 Co2 O31 3_675 . 1_545 yes 179.75(9) 177.52(11) 178.62(10) # O3 Co2 O31 3_675 . . yes 85.01(10) 84.84(10) 84.91(10) # O3 Co2 O31 3_675 . 3_775 yes 96.41(12) 92.73(11) 94.69(13) # O31 Co2 O31 1_545 . . yes 96.31(11) 93.79(9) 95.08(9) # O31 Co2 O31 1_545 . 3_775 yes 86.59(11) 84.01(8) 85.31(9) # O31 Co2 O31 . . 1_545 yes 96.31(12) 93.79(9) 95.08(9) # O31 Co2 O31 . . 3_775 yes 86.59(11) 84.01(8) 85.31(9) # O31 Co2 O31 3_775 . 1_545 yes 86.59(10) 84.01(10) 85.31(9) # O31 Co2 O31 3_775 . . yes 86.59(10) 84.01(10) 85.31(9) # O1 Ca1 O1 3_656 . 3_666 yes 148.7(2) 147.6(2) 148.1(2) # O1 Ca1 O11 3_656 . 3_666 yes 88.92(14) 83.20(13) 85.72(14) # O1 Ca1 O11 3_656 . 3_766 yes 88.87(10) 83.94(9) 86.19(13) # O1 Ca1 O1 3_666 . 3_656 yes 148.7(2) 147.6(2) 148.1(2) # O1 Ca1 O11 3_666 . 3_666 yes 88.92(14) 83.20(13) 85.72(14) # O1 Ca1 O11 3_666 . 3_766 yes 88.87(10) 83.94(9) 86.19(13) # O3 Ca1 O11 3_665 . 3_666 yes 82.82(10) 74.96(16) 78.57(13) # O3 Ca1 O11 3_665 . 3_766 yes 127.77(15) 110.65(10) 118.86(12) # O3 Ca1 O11 3_675 . 3_666 yes 77.24(17) 69.22(19) 73.22(18) # O3 Ca1 O11 3_675 . 3_766 yes 142.4(2) 127.24(18) 134.8(2) # O3 Ca1 O11 3_685 . 3_666 yes 83.17(9) 75.14(15) 78.56(13) # O3 Ca1 O11 3_685 . 3_766 yes 127.37(14) 109.99(9) 118.87(12) # O11 Ca1 O11 3_666 . 3_766 yes 152.8(2) 145.4(2) 150.1(2) # O11 Ca1 O11 3_766 . 3_666 yes 152.8(2) 145.4(2) 150.1(2)