Bis(benzyltriphenylphosphonium) bis(1,2-dicyanoethene-1,2-dithiolato)nickel(II)
Jia-Rong Zhou; Chun-Lin Ni; Lin-Liang Yu; Acta Crystallographica Section E 63 (2007) m1427–m1429; doi:10.1107/S1600536807018715

data_2213421
_publ_section_title
;
 Bis(benzyltriphenylphosphonium)
 bis(1,2-dicyanoethene-1,2-dithiolato)nickel(II)
;
_journal_coeditor_code           KJ2051
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1427
_journal_page_last               m1429
_journal_paper_doi               10.1107/S1600536807018715
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C25 H22 P)2 [Ni (C4 N2 S2)2]'
_chemical_formula_moiety         '2(C25 H22 P +), C8 N4 Ni S4 2-'
_chemical_formula_sum            'C58 H44 N4 Ni P2 S4'
_chemical_formula_weight         1045.86
_chemical_name_systematic
;Bis(benzyltripenylphosphinium)
 bis(1,2-dicyanoethene-1,2-dithiolato)nickel(II)
;
_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                 99.4430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3845(5)
_cell_length_b                   14.6825(9)
_cell_length_c                   18.8748(11)
_cell_measurement_reflns_used    6873
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.49
_cell_measurement_theta_min      2.29
_cell_volume                     2565.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD 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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13425
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4508
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0379
_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^)+(0.06P)^2^+1.2P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                3985
_reflns_number_total             4508
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2051.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213421
_cod_database_fobs_code          2213421