(Benzoxazole-2-thiolato-<i>S</i>)(benzoxazole-2-thione-<i>S</i>)bis(triphenylphosphine)copper(I)
Nakahodo, T.; Horn, E.; Tiekink, E.R.T.; Acta Crystallographica Section C 56 (2000) 1316–1318; doi:10.1107/S0108270100011483

data_2011583
_publ_section_title
(Benzoxazole-2-thiolato-<i>S</i>)(benzoxazole-2-thione-<i>S</i>)bis(triphenylphosphine)copper(I)
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1316
_journal_page_last               1318
_journal_paper_doi               10.1107/S0108270100011483
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu(C7 H4 NOS)(C7 H5 NOS)(C18 H15 P) 2 ]'
_chemical_formula_moiety         'C50 H39 Cu N2 O2 P2 S2 '
_chemical_formula_sum            'C50 H39 Cu N2 O2 P2 S2'
_chemical_formula_weight         889.48
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.16(2)
_cell_angle_beta                 79.05(2)
_cell_angle_gamma                66.15(2)
_cell_formula_units_Z            2
_cell_length_a                   12.499(2)
_cell_length_b                   13.173(2)
_cell_length_c                   14.615(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      11.0
_cell_volume                     2160.7(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1995)
;
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure Corporation, 1997)'
_computing_publication_material  'TEXSAN for Windows'
_computing_structure_refinement  'TEXSAN for Windows'
_computing_structure_solution
;
SIR92 (Altomare et al., 1993)
;
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13070
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        .04
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .719
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             920
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .10
_refine_diff_density_max         .28
_refine_diff_density_min         -.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.990
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7586
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           .0380
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.002|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .0260
_reflns_number_gt                7586
_reflns_number_total             12612
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ta1301.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        2160.6(8)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C50 H39 Cu N2 O2 P2 S2 '
_cod_database_code               2011583