μ-(<i>O</i>,<i>O</i>'-Diethyl dithiophosphato-2κ<i>S</i>:3κ<i>S</i>')-oxo-1κ<i>O</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>-tris(triphenylphosphine)-2κ<i>P</i>;3κ<i>P</i>;4κ<i>P</i>-tricoppertungsten
Du, S.; Wu, X.; Acta Crystallographica Section C 50 (1994) 500–502; doi:10.1107/S0108270193009023

data_2009624
_publ_section_title
;\m-(<i>O</i>,<i>O</i>'-Diethyl
 dithiophosphato-2\k<i>S</i>:3\k<i>S</i>')-oxo-1\k<i>O</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>-tris(triphenylphosphine)-2\k<i>P</i>;3\k<i>P</i>;4\k<i>P</i>-tricoppertungsten
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              500
_journal_page_last               502
_journal_paper_doi               10.1107/S0108270193009023
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C58 H55 Cu3 O3 P4 S5 W'
_chemical_formula_weight         1458.75
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                99.27(3)
_cell_angle_beta                 107.08(3)
_cell_angle_gamma                88.12(3)
_cell_formula_units_Z            2
_cell_length_a                   13.808(6)
_cell_length_b                   19.764(6)
_cell_length_c                   11.696(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      6
_cell_volume                     3011(2)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.02703
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11084
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.306
_exptl_absorpt_correction_T_max  1.0417
_exptl_absorpt_correction_T_min  0.9559
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.61
_exptl_crystal_description       cubic
_exptl_crystal_size_min          'not measured'
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.58
_refine_ls_number_parameters     377
_refine_ls_number_reflns         8310
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.37
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.063
_reflns_number_observed          8310
_reflns_number_total             10598
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hu1053.cif
_cod_data_source_block           hu1053_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' 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^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C58 H55 Cu3 O3 P4 S5 W1'
_cod_database_code               2009624