High-Spin Cobalt(II) Ions in Square Planar Coordination: Structures and Magnetism of the Oxysulfides Sr2CoO2Cu2S2 and Ba2CoO2Cu2S2 and Their Solid Solution
Catherine F. Smura; Dinah R. Parker; Mohamed Zbiri; Mark R. Johnson; Zoltán A. Gál; Simon J. Clarke; Journal of the American Chemical Society 133 (2011) 2691–2705; doi:10.1021/ja109553u

data_4105679
_publ_section_title
;
 High-Spin Cobalt(II) Ions in Square Planar Coordination: Structures and
 Magnetism of the Oxysulfides Sr2CoO2Cu2S2 and Ba2CoO2Cu2S2 and Their
 Solid Solution
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2691
_journal_page_last               2705
_journal_paper_doi               10.1021/ja109553u
_journal_volume                  133
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'Cu3.89 S4, 2(Co O2), 4(Ba)'
_chemical_formula_sum            'Ba4 Co2 Cu3.89 O4 S4'
_chemical_formula_weight         1106.54
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2004-06-04T10:33:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.07110(10)
_cell_length_b                   4.07110(10)
_cell_length_c                   18.9094(6)
_cell_measurement_reflns_used    3097
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.582
_cell_measurement_theta_min      3.395
_cell_measurement_wavelength     0.71073
_cell_volume                     313.402(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.606692E-1
_diffrn_orient_matrix_UB_12      0.458134E-1
_diffrn_orient_matrix_UB_13      0.502871E-1
_diffrn_orient_matrix_UB_21      0.192006
_diffrn_orient_matrix_UB_22      -0.133037
_diffrn_orient_matrix_UB_23      0.163552E-1
_diffrn_orient_matrix_UB_31      0.140674
_diffrn_orient_matrix_UB_32      0.201341
_diffrn_orient_matrix_UB_33      -0.6356E-3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            4835
_diffrn_reflns_theta_full        45.23
_diffrn_reflns_theta_max         45.23
_diffrn_reflns_theta_min         4.31
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    22.025
_exptl_absorpt_correction_T_max  0.5172
_exptl_absorpt_correction_T_min  0.1655
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        (see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.863
_exptl_crystal_description       prism
_exptl_crystal_F_000             486.8
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.483
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.229
_refine_ls_extinction_coef       0.0171(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0109P)^2^+0.6684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0382
_refine_ls_wR_factor_ref         0.0385
_reflns_number_gt                430
_reflns_number_total             445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja109553u_si_002.cif
_cod_data_source_block           cfs37aun
_cod_original_cell_volume        313.40(1)
_cod_database_code               4105679
_exptl_absorpt_correction_t_ave  0.3741