μ~3~-Iodo-2:3:4κ^3^<i>I</i>-tri-μ~3~-sulfido-1:2:3κ^3^<i>S</i>;1:2:4κ^3^<i>S</i>;1:3:4κ^3^<i>S</i>-sulfido-1κ<i>S</i>-tris(triphenylphosphine)-2κ<i>P</i>,3κ<i>P</i>,4κ<i>P</i>-trisilvertungsten‒triphenylphosphine sulfide (1/1)
Jin, Qiong-Hua; Xin, Xiu-Lan; Deng, Yu-Heng; Yu, Kai-Bei; Acta Crystallographica Section C 55 (1999) 860–863; doi:10.1107/S0108270199002978

data_2008646
_publ_section_title
;\m~3~-Iodo-2:3:4\k^3^<i>I</i>-tri-\m~3~-sulfido-1:2:3\k^3^<i>S</i>;1:2:4\k^3^<i>S</i>;1:3:4\k^3^<i>S</i>-sulfido-1\k<i>S</i>-tris(triphenylphosphine)-2\k<i>P</i>,3\k<i>P</i>,4\k<i>P</i>-trisilvertungsten--triphenylphosphine
 sulfide (1/1)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              860
_journal_page_last               863
_journal_paper_doi               10.1107/S0108270199002978
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ag3 W S4 I (C18 H15 P)3], C18 H15 P1 S1'
_chemical_formula_moiety         'C54 H45 Ag3 I P3 S4 W, C18 H15 P1 S1'
_chemical_formula_sum            'C72 H60 Ag3 I P4 S5 W'
_chemical_formula_weight         1843.74
_chemical_name_systematic
;
\m~3~-iodine-2:3:4\k^3^I-sulfido-1\kS-tri-\m~3~-sulfido-1:2:3\k^3^S;
1:2:4\k^3^S;-1:3:4\k^3^S-tris(triphenylphosphine)-2\kP;3\kP;4\kP
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   16.4555(9)
_cell_length_b                   16.4555(9)
_cell_length_c                   44.178(5)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.49
_cell_measurement_theta_min      2.48
_cell_volume                     10360.0(14)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1995) (OK?)'
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device_type  'Siemens P4'
_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  0.025
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            5757
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        2.49
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.230
_exptl_absorpt_correction_T_max  0.275
_exptl_absorpt_correction_T_min  0.192
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Kopfmann & Huber, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5400
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.606
_refine_diff_density_min         -1.542
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    none
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2755
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0494P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.071
_reflns_number_gt                2032
_reflns_number_total             2755
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1221.cif
_cod_data_source_block           ta1221
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0494P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0494P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        10360.0(13)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               2008646