#------------------------------------------------------------------------------ #$Date: 2012-04-11 17:00:39 +0300 (Wed, 11 Apr 2012) $ #$Revision: 52446 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/10/56/4105685.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4105685 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 'Cu O' _chemical_formula_weight 79.54 _chemical_name_systematic ' ?' _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_author_name 'simon clarke' _audit_creation_date 2010-10-22T22:43 _audit_creation_method 'from EXP file using GSAS2CIF' _audit_update_record ' 2010-10-22T22:43 Initial CIF as created by GSAS2CIF' _cell_angle_alpha 90.0 _cell_angle_beta 99.784 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 4.6809 _cell_length_b 3.4176 _cell_length_c 5.122 _cell_volume 80.747 _computing_structure_refinement GSAS _pd_block_id 2010-10-22T22:43|DRP053__noneX_POL_RT_phase4|simon_clarke|| _pd_phase_name 'from D:/Data/oxychalcogenides/CeCuOS_phases/CeCuOS/CeCuOS_doublere' _pd_proc_ls_prof_R_factor 0.0258 _pd_proc_ls_prof_wR_factor 0.0144 _refine_ls_goodness_of_fit_all 1.82 _refine_ls_matrix_type full _refine_ls_number_parameters 87 _refine_ls_number_restraints 0 _refine_ls_shift/su_max 0.05 _refine_ls_shift/su_mean 0.00 _[local]_cod_data_source_file ja109553u_si_004_4.cif _[local]_cod_data_source_block DRP053__noneX_POL_RT_phase_4 _cod_original_cell_volume 80.74714 _cod_database_code 4105685 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z+1/2 -1 -x,-y,-z -2 +x,-y,+z+1/2 101 +x+1/2,+y+1/2,+z 102 -x+1/2,+y+1/2,-z+1/2 -101 -x+1/2,-y+1/2,-z -102 +x+1/2,-y+1/2,+z+1/2 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 Cu Cu1 0.25 0.25 0.0 1.0 Uiso 0.00035 4 O O1 0.0 0.417 0.25 1.0 Uiso 0.00597 4 loop_ _atom_type_symbol _atom_type_number_in_cell Cu 4.0 O 4.0 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Cu1 O1 84.301 1_555 -1_565 n O1 Cu1 O1 95.699 1_555 101_545 n O1 Cu1 O1 180.0 1_555 -101_445 n O1 Cu1 O1 179.972 -1_565 101_545 n O1 Cu1 O1 95.699 -1_565 -101_445 n O1 Cu1 O1 84.301 101_545 -101_445 n Cu1 O1 Cu1 146.1526 1_555 2_555 n Cu1 O1 Cu1 95.699 1_555 -1_565 n Cu1 O1 Cu1 103.9346 1_555 -2_565 n Cu1 O1 Cu1 103.9346 2_555 -1_565 n Cu1 O1 Cu1 95.699 2_555 -2_565 n Cu1 O1 Cu1 108.5074 -1_565 -2_565 n loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 Cu1 2.89788 -1_555 n Cu1 Cu1 2.89788 -1_565 n Cu1 Cu1 2.89788 -1_655 n Cu1 Cu1 2.89788 -1_665 n Cu1 O1 1.96065 1_555 n Cu1 O1 1.94808 -1_565 n Cu1 O1 1.94808 101_545 n Cu1 O1 1.96065 -101_445 n O1 Cu1 1.96065 1_555 n O1 Cu1 1.96065 2_555 n O1 Cu1 1.94808 -1_565 n O1 Cu1 1.94808 -2_565 n