Bis[1-benzyl-3-(4-methylphenyl)imidazol-2-ylidene]silver(I) hexafluoridophosphate
Huang, Kun; Qin, Da-Bin; Acta Crystallographica Section E 67 (2011) m1116–; doi:10.1107/S1600536811026675

data_2231272
_publ_section_title
;
 Bis[1-benzyl-3-(4-methylphenyl)imidazol-2-ylidene]silver(I)
 hexafluoridophosphate
;
_journal_coeditor_code           QM2012
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1116
_journal_paper_doi               10.1107/S1600536811026675
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ag (C17 H16 N2)2] P F6'
_chemical_formula_moiety         'C34 H32 Ag N4 +, F6 P1 -'
_chemical_formula_sum            'C34 H32 Ag F6 N4 P'
_chemical_formula_weight         749.48
_chemical_name_systematic
;
Bis[1-benzyl-3-(4-methylphenyl)imidazol-2-ylidene]silver(I)
hexafluoridophosphate
;
_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                 93.469(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.692(2)
_cell_length_b                   16.312(4)
_cell_length_c                   20.227(5)
_cell_measurement_reflns_used    11560
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.6
_cell_volume                     3191.9(13)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21677
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.9156
_exptl_absorpt_correction_T_min  0.8648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2004)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.287
_refine_diff_density_min         -0.379
_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     417
_refine_ls_number_reflns         5636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0457P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                4775
_reflns_number_total             5636
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            qm2012.cif
_cod_data_source_block           I
_cod_original_cell_volume        3192.1(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231272
_cod_database_fobs_code          2231272