data_4105680
loop_
_publ_author_name
'Catherine F. Smura'
'Dinah R. Parker'
'Mohamed Zbiri'
'Mark R. Johnson'
'Zolt\'an A. G\'al'
'Simon J. Clarke'
_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_volume                  133
_journal_year                    2011
_chemical_formula_sum            Co
_chemical_formula_weight         58.93
_cod_original_sg_number          1
_symmetry_cell_setting           triclinic
_cod_original_sg_symbol_Hall     'P 1'
_cod_original_sg_symbol_H-M      'P 1'
_audit_author_name               'Simon Clarke'
_audit_creation_date             2010-10-22T22:45
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2010-10-22T22:45  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0000168654
_cell_angle_beta                 90.0000168654
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.98362747317
_cell_length_b                   3.98362747317
_cell_length_c                   17.6423328123
_cell_volume                     560.08(4)
_computing_structure_refinement  GSAS
_pd_block_id
2010-10-22T22:45|DRP053__EX_POL_RT_SJ_phase2|Simon_Clarke||
_pd_phase_name                   'magnetic peaks'
_pd_proc_ls_prof_R_factor        0.0208
_pd_proc_ls_prof_wR_factor       0.0116
_refine_ls_goodness_of_fit_all   1.67
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.00
_[local]_cod_data_source_file    ja109553u_si_003_2.cif
_[local]_cod_data_source_block   DRP053__EX_POL_RT_SJ_phase_2
_cod_original_cell_volume        556.97(6)
_cod_database_code               4105680
_cod_database_fobs_code          4105680
_journal_paper_doi               10.1021/ja109553u
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Co CO1 0 0 0 1.0 Uiso 0.00684 1
loop_
_atom_type_symbol
_atom_type_number_in_cell
Co 4.0
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 -y-z,x,z
4 y+z,-x,-z
5 -x-z,-y-z,z
6 x+z,y+z,-z
7 y,-x-z,z
8 -y,x+z,-z
9 x+z,-y,-z
10 -x-z,y,z
11 -y,-x,-z
12 y,x,z
13 -x,y+z,-z
14 x,-y-z,z
15 y+z,x+z,-z
16 -y-z,-x-z,z
