Chlorido(1<i>H</i>-imidazole-κ<i>N</i>^3^)bis(triphenylphosphane-κ<i>P</i>)copper(I)
Hossaini Sadr, Moayad; Kia, Reza; Soltani, Behzad; Acta Crystallographica Section E 67 (2011) m765–; doi:10.1107/S1600536811017752

data_2230388
_publ_section_title
;
 Chlorido(1<i>H</i>-imidazole-\k<i>N</i>^3^)bis(triphenylphosphane-\k<i>P</i>)copper(I)
;
_journal_coeditor_code           JH2287
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m765
_journal_paper_doi               10.1107/S1600536811017752
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu Cl (C3 H4 N2) (C18 H15 P)2]'
_chemical_formula_moiety         'C39 H34 Cl Cu N2 P2'
_chemical_formula_sum            'C39 H34 Cl Cu N2 P2'
_chemical_formula_weight         691.61
_chemical_name_common
;
Chlorido(1<i>H</i>-imidazole-\k<i>N</i>^3^)bis(triphenylphosphane-
\k<i>P</i>)copper(I)
;
_chemical_name_systematic
;
Chloro(1<i>H</i>-imidazole-<i>N</i>)bis(triphenylphosphane)copper(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.956(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.674(5)
_cell_length_b                   12.407(5)
_cell_length_c                   20.353(5)
_cell_measurement_reflns_used    5052
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      1.89
_cell_volume                     3411(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2009)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS 2T Image Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24488
_diffrn_reflns_theta_full        29.20
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(MULABS in PLATON; Blessing, 1995; Spek, 2009)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.578
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         9190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.4442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                6720
_reflns_number_total             9190
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2287.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2230388
_cod_database_fobs_code          2230388