#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:53:41 +0000 (Sat, 20 Feb 2016) $ #$Revision: 176768 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/40/2104094.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2104094 loop_ _publ_author_name 'Muguerra, Herv\'e' 'Grebille, Dominique' 'Bour\'ee, Fran\,coise' _publ_section_title ; Disordered misfit [Ca~2~CoO~3~][CoO~2~]~1.62~ structure revisited via a new intrinsic modulation ; _journal_coeditor_code SN5060 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 144 _journal_page_last 153 _journal_paper_doi 10.1107/S0108768108001213 _journal_volume 64 _journal_year 2008 _chemical_formula_sum 'Ca2 Co2.496 O6.117' _chemical_formula_weight 325.1 _chemical_name_systematic ' ?' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M X2/m _cell_angle_alpha 90 _cell_angle_beta 98.124 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 4.8395 _cell_length_b 4.5531 _cell_length_c 10.8583 _cell_measurement_temperature 300 _cell_modulation_dimension 2 _cell_subsystems_number 2 _cell_volume 236.859 _computing_publication_material 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' _computing_structure_refinement 'Jana2000 (Petricek, Dusek & Palatinus, 2000)' _diffrn_ambient_temperature 293 _diffrn_measurement_device_type 'Bruker Kappa CCD' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0051 _diffrn_reflns_av_sigmaI/netI 0.0454 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _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_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 4288 _diffrn_reflns_theta_max 44.98 _diffrn_reflns_theta_min 5.80 _exptl_absorpt_coefficient_mu 10.798 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_type none _exptl_crystal_density_diffrn 4.5572 _exptl_crystal_description plate _exptl_crystal_F_000 313 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.67 _refine_diff_density_min -0.71 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.66 _refine_ls_number_parameters 78 _refine_ls_number_reflns 2492 _refine_ls_R_factor_all 0.0629 _refine_ls_R_factor_gt 0.0327 _refine_ls_shift/su_max 0.0158 _refine_ls_shift/su_mean 0.0016 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/\s^2^(F) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.0294 _refine_ls_wR_factor_ref 0.0322 _reflns_number_gt 1673 _reflns_number_total 2492 _reflns_threshold_expression I>3\s(I) _cod_data_source_file sn5060.cif _cod_data_source_block (I) _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'None' changed to 'none' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'None' changed to 'none' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 236.8586 _cod_database_code 2104094 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 loop_ _atom_site_type_symbol _atom_site_label _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_occupancy Ca Ca 0.43009(6) 0 0.27488(3) 0.00852(6) Uani d 1 O O1 0.0527(2) 0 0.66413(10) 0.0109(2) Uani d 1 Co Co1a 0 0 0.5 0.0039(4) Uiso d 0.279(5) Co Co1b 0.0766(7) 0.0666(8) 0.5 0.0044(2) Uiso d 0.1685(14) O O2a 0.1072(19) 0.5 0.4996(4) 0.0099(14) Uiso d 0.268(10) O O2b 0 0.421(2) 0.5 0.0080(15) Uiso d 0.205(8) Co Co2 0.75 0.75 0 0.00315(4) Uani d 0.9498 O O3 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_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Ca x 1 0.0006(2) 0.0012(2) Ca y 1 0 0 Ca z 1 0.00308(10) 0.00050(10) Ca x 2 0 -0.01517(16) Ca y 2 -0.0012(4) 0 Ca z 2 0 0.00035(9) O1 x 1 -0.0009(7) -0.0011(7) O1 y 1 0 0 O1 z 1 -0.0030(3) 0.0005(3) O1 x 2 0 -0.0027(7) O1 y 2 0.0017(12) 0 O1 z 2 0 -0.0006(3) Co1a x 1 0 -0.011(3) Co1a y 1 0 0 Co1a z 1 0 0 Co1a x 2 0 -0.0057(18) Co1a y 2 0 0 Co1a z 2 0 0 Co1b x 1 0.0167(15) 0.0035(12) Co1b y 1 -0.0033(18) -0.0138(15) Co1b z 1 0 0 Co1b x 2 0.0121(7) -0.0050(9) Co1b y 2 -0.0276(9) -0.0112(10) Co1b z 2 0 0 O2a x 1 0.012(5) -0.006(4) O2a y 1 0 0 O2a z 1 0 0 O2a x 2 0 0 O2a y 2 0.029(3) 0 O2a z 2 0 0 O2b x 1 0 0.020(7) O2b y 1 -0.014(4) 0 O2b z 1 0 0 O2b x 2 0.014(4) -0.011(3) O2b y 2 0 0 O2b z 2 0 0 Co2 x 1 0 0 Co2 y 1 0 0 Co2 z 1 0 0 Co2 x 2 0.00568(9) 0 Co2 y 2 0 0 Co2 z 2 0.00418(4) 0 O3 x 1 0 0 O3 y 1 0 0 O3 z 1 0 0 O3 x 2 0.0067(3) 0 O3 y 2 0 0 O3 z 2 0.00295(16) 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_z 1 0.66666 -0.33333 2 0.00000 0.00000 loop_ _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Co1a 1 -0.178(10) 0 Co1a 2 0 0 Co1b 1 0.008(3) 0.137(3) Co1b 2 0.053(3) 0.040(3) O2a 1 0 0.189(18) O2a 2 0 0 O2b 1 -0.128(14) 0 O2b 2 0 0 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' loop_ _cell_subsystem_description _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_4 '1-st subsystem' 1 0 1 1 0 1 '2-nd subsystem' 1 0 0 1 0 1 loop_ _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_5 _cell_subsystem_matrix_W_2_1 _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_4 _cell_subsystem_matrix_W_3_5 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 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 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_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) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _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_ _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 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