Bis[<i>N</i>-phenyl(dicyclohexylthiophosphinoyl)thiomethanamido-<i>S</i>,<i>S</i>']copper(II)
Horn, E.; Kurosawa, K.; Tiekink, E. R. T.; Acta Crystallographica Section C 56 (2000) 1319–1320; doi:10.1107/S0108270100011586

data_2011582
_publ_section_title
Bis[<i>N</i>-phenyl(dicyclohexylthiophosphinoyl)thiomethanamido-<i>S</i>,<i>S</i>']copper(II)
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1319
_journal_page_last               1320
_journal_paper_doi               10.1107/S0108270100011586
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu (C19 H27 NPS2 )2 ]'
_chemical_formula_moiety         'C38 H56 CuN2 P2 S4 '
_chemical_formula_sum            'C38 H56 Cu N2 P2 S4'
_chemical_formula_weight         792.60
_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                89.90(2)
_cell_angle_beta                 82.310(10)
_cell_angle_gamma                68.620(10)
_cell_formula_units_Z            1
_cell_length_a                   8.4300(10)
_cell_length_b                   10.305(3)
_cell_length_c                   12.380(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      11.1
_cell_volume                     991.2(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1996)
;
_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., 1994)
;
_diffrn_ambient_temperature      293
_diffrn_measurement_device       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  .028
_diffrn_reflns_av_sigmaI/netI    .106
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6080
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        .27
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .871
_exptl_absorpt_correction_T_max  .917
_exptl_absorpt_correction_T_min  .709
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details
;
(North et al., 1968)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             419
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .10
_refine_diff_density_max         .37
_refine_diff_density_min         -.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.750
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3059
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.003|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .031
_reflns_number_gt                3059
_reflns_number_total             5779
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            ta1299.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        991.1(3)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C38 H56 CuN2 P2 S4 '
_cod_database_code               2011582