A U(V) chalcogenide: synthesis, structure, and characterization of K2Cu3US5.
Gray, Danielle L.; Backus, Lisa A.; von Nidda, Hans-Albrecht Krug; Skanthakumar, S.; Loidl, Alois; Soderholm, L.; Ibers, James A.; Inorganic chemistry 46 (2007) 6992–6996; doi:10.1021/ic700774g

data_4339903
_publ_section_title
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 A U(V) chalcogenide: synthesis, structure, and characterization of
 K2Cu3US5.
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_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6992
_journal_page_last               6996
_journal_paper_doi               10.1021/ic700774g
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Cu3 K2 S5 U'
_chemical_formula_weight         667.15
_chemical_name_systematic
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 dipotassium tricopper uranium pentasulfide
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.9374(6)
_cell_length_b                   13.813(2)
_cell_length_c                   17.500(3)
_cell_measurement_reflns_used    4344
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.702
_cell_measurement_theta_min      2.942
_cell_volume                     951.8(3)
_computing_cell_refinement       'SMART version 5.054 (Bruker, 2000)'
_computing_data_collection       'SMART version 5.054 (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus Version 6.45a (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0243
_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       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5717
_diffrn_reflns_theta_full        28.69
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    25.468
_exptl_absorpt_correction_T_max  0.32978
_exptl_absorpt_correction_T_min  0.06369
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'faces indexed'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.656
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.044
_refine_diff_density_max         2.335
_refine_diff_density_min         -1.622
_refine_diff_density_rms         0.430
_refine_ls_extinction_coef       0.00088(12)
_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   1.634
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.634
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0200P)^2^+0.0000sin\q/\l] 
 where P = 1.00000Fo^2^ + 0.00000Fc^2^ 
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                657
_reflns_number_total             698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700774g.cif
_cod_data_source_block           K2Cu3US5
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_cell_volume        951.8(2)
_cod_database_code               4339903