[Bis(3,5-dimethylpyrazol-1-yl-κ<i>N</i>^2^)dithioacetato-κ<i>S</i>](triphenylphosphine-κ<i>P</i>)copper(I)
Liu, Lei-Lei; Tang, Xiao-Yan; Li, Hong-Xi; Zhang, Yong; Lang, Jian-Ping; Acta Crystallographica Section C 63 (2007) m513–m515; doi:10.1107/S0108270107046665

data_2016238
_publ_section_title
'[Bis(3,5-dimethylpyrazol-1-yl-\k<i>N</i>^2^)dithioacetato-\k<i>S</i>](triphenylphosphine-\k<i>P</i>)copper(I)'
_journal_coeditor_code           BM3041
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m513
_journal_page_last               m515
_journal_paper_doi               10.1107/S0108270107046665
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C12 H15 N4 S2) (C18 H15 P)]'
_chemical_formula_moiety         'C30 H30 Cu N4 P S2'
_chemical_formula_sum            'C30 H30 Cu N4 P S2'
_chemical_formula_weight         605.24
_chemical_name_systematic
;
[Bis(3,5-dimethylpyrazol-1-yl-\kN^2^)dithioacetato-\kS](triphenylphosphine-
\kP)copper(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.051(3)
_cell_length_b                   14.256(3)
_cell_length_c                   17.100(3)
_cell_measurement_reflns_used    26898
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     2945.9(12)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    '##AUTHOR - please supply a valid reference'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku Mercury'
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26346
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.8306
_exptl_absorpt_correction_T_min  0.6656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+0.3127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                5364
_reflns_number_total             6583
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm3041.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016238
_cod_database_fobs_code          2016238