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_4309515
_publ_contact_author_address
;
     Colorado State University
     Department of Chemistry
     C205 Chemistry
     Fort Collins, CO  80523
     USA
;
_publ_contact_author_email       pkd@lamar.colostate.edu
_publ_contact_author_name        'Dr. Peter K. Dorhout'
_publ_contact_author_phone       970-491-0624
_publ_section_title
;
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~
;
_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         'Cu K S3 Th'
_chemical_formula_sum            'Cu K S3 Th'
_chemical_formula_weight         430.86
_chemical_name_common            pdcd258
_chemical_name_systematic
;
potassium Copper thorium trisulfide
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
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_cell_angle_beta                 90.00
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_cell_length_a                   4.0763(13)
_cell_length_b                   13.864(4)
_cell_length_c                   10.541(3)
_cell_measurement_reflns_used    523
_cell_measurement_temperature    571(2)
_cell_measurement_theta_max      22.81
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_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2751
_diffrn_reflns_theta_full        28.13
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         2.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    30.098
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.571368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.804
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
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_refine_diff_density_max         1.762
_refine_diff_density_min         -1.855
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0028P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0495
_reflns_number_gt                357
_reflns_number_total             439
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic050561xsi20050411_072826_1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4309515