(Pyrimidine-2-thiolato-κ^2^<i>N</i>,<i>S</i>)bis(triphenylphosphine-κ<i>P</i>)copper(I)
Ruan, Cheng-Xiang; Shi, Wen-Juan; Acta Crystallographica Section E 63 (2007) m2412–m2412; doi:10.1107/S1600536807040925

data_2215274
_publ_section_title
(Pyrimidine-2-thiolato-\k^2^<i>N</i>,<i>S</i>)bis(triphenylphosphine-\k<i>P</i>)copper(I)
_journal_coeditor_code           SJ2336
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2412
_journal_page_last               m2412
_journal_paper_doi               10.1107/S1600536807040925
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C4 H3 N2 S) (C18 H15 P)2]'
_chemical_formula_moiety         'C40 H33 Cu N2 P2 S'
_chemical_formula_sum            'C40 H33 Cu N2 P2 S'
_chemical_formula_weight         699.22
_chemical_name_systematic
;
(Pyrimidine-2-thiolato-\k^2^<i>N</i>,<i>S</i>)bis(triphenylphosphine-
\k<i>P</i>)copper(I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                93.1810(10)
_cell_angle_beta                 91.912(2)
_cell_angle_gamma                113.810(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3092(6)
_cell_length_b                   11.0636(7)
_cell_length_c                   18.8384(12)
_cell_measurement_reflns_used    3662
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.31
_cell_measurement_theta_min      2.22
_cell_volume                     1769.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14456
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.8568
_exptl_absorpt_correction_T_min  0.8076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7227
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0585P)^2^+0.2219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                5598
_reflns_number_total             7227
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2336.cif
_cod_data_source_block           I
_cod_database_code               2215274
_cod_database_fobs_code          2215274