[4,6-Dimethylpyrimidine-2(1<i>H</i>)-thione-κ<i>S</i>]iodidobis(triphenylphosphane-κ<i>P</i>)copper(I)
Pakawatchai, Chaveng; Wattanakanjana, Yupa; Choto, Patcharanan; Nimthong, Ruthairat; Acta Crystallographica Section E 68 (2012) m773–m774; doi:10.1107/S1600536812021010

data_2235147
_publ_section_title
;
 [4,6-Dimethylpyrimidine-2(1<i>H</i>)-thione-\k<i>S</i>]iodidobis(triphenylphosphane-\k<i>P</i>)copper(I)
;
_journal_coeditor_code           LH5472
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m773
_journal_page_last               m774
_journal_paper_doi               10.1107/S1600536812021010
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu I (C6 H8 N2 S) (C18 H15 P)2]'
_chemical_formula_moiety         'C42 H38 Cu I N2 P2 S'
_chemical_formula_sum            'C42 H38 Cu I N2 P2 S'
_chemical_formula_weight         855.18
_chemical_name_systematic
;
[4,6-Dimethylpyrimidine-2(1<i>H</i>)-thione-
\k<i>S</i>]iodidobis(triphenylphosphane-\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           SHELXL-97
_cell_angle_alpha                92.2430(10)
_cell_angle_beta                 99.2470(10)
_cell_angle_gamma                106.0920(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5605(7)
_cell_length_b                   13.0076(8)
_cell_length_c                   13.6456(8)
_cell_measurement_reflns_used    9368
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      1.5
_cell_volume                     1938.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26730
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         9368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.4017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                8066
_reflns_number_total             9368
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5472.cif
_cod_data_source_block           I
_cod_database_code               2235147
_cod_database_fobs_code          2235147