Three New Phases in the K/Cu/Th /S System: KCuThS~3~, K~2~Cu~2~ThS~4~, and K~3~Cu~3~Th~2~S~7~
Hugh D. Selby; Benny C. Chan; Ryan F. Hess; Kent D. Abney; Peter K. Dorhout; Inorganic Chemistry 44 (2005) 6463–6469; doi:10.1021/ic050561x

data_4309516
_publ_section_title
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Three New Phases in the K/Cu/Th /S System:  
KCuThS~3~, K~2~Cu~2~ThS~4~, and K~3~Cu~3~Th~2~S~7~
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6463
_journal_page_last               6469
_journal_paper_doi               10.1021/ic050561x
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'Cu2 K2 S4 Th'
_chemical_formula_sum            'Cu2 K2 S4 Th'
_chemical_formula_weight         565.56
_chemical_name_systematic
;
dipostassium dicopper(I) thorium(IV) tetrasulfide
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.949(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.522(11)
_cell_length_b                   4.026(3)
_cell_length_c                   7.566(6)
_cell_measurement_reflns_used    396
_cell_measurement_temperature    571(2)
_cell_measurement_theta_max      23.19
_cell_measurement_theta_min      2.86
_cell_volume                     415.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      571(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_measurement_specimen_support 'glass fiber'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1980
_diffrn_reflns_theta_full        28.16
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         2.86
_diffrn_standards_interval_count 1818
_diffrn_standards_number         50
_exptl_absorpt_coefficient_mu    24.814
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.590767
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS (Bruker 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.633
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         582
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                519
_reflns_number_total             582
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic050561xsi20050411_072826_2.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
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_cod_original_cell_volume        415.8(5)
_cod_database_code               4309516