Bis[(4-nitrobenzyl)triphenylphosphinium]bis(maleonitriledithiolato)nickelate(II) dihydrate
Ming-Guo Liu; Chun-Lin Ni; Acta Crystallographica Section E 62 (2006) m2445–m2447; doi:10.1107/S1600536806034386

data_2210645
_publ_section_title
;Bis[(4-nitrobenzyl)triphenylphosphinium]bis(maleonitriledithiolato)nickelate(II)
 dihydrate
;
_journal_coeditor_code           HG2084
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2445
_journal_page_last               m2447
_journal_paper_doi               10.1107/S1600536806034386
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C25 H21 N O2 P)2 [Ni (C4 N2 S2)2], 2H2 O'
_chemical_formula_moiety         '2C25 H21 N O2 P +, C8 N4 Ni S4 2-, 2H2 O'
_chemical_formula_sum            'C58 H46 N6 Ni O6 P2 S4'
_chemical_formula_weight         1171.90
_chemical_name_systematic
;
Bis[(4-nitrobenzyl)tripenylphosphinium] bis(maleonitriledithiolato)nickel(II)
dihydrate
;
_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-2000
_cell_angle_alpha                82.9400(10)
_cell_angle_beta                 82.7000(10)
_cell_angle_gamma                84.4200(10)
_cell_formula_units_Z            1
_cell_length_a                   10.931(3)
_cell_length_b                   10.962(3)
_cell_length_c                   12.044(3)
_cell_measurement_reflns_used    854
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.69
_cell_volume                     1415.7(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART 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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7009
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.869
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.056P)^2^+1.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                4220
_reflns_number_total             4871
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2084.cif
_cod_data_source_block           I
_cod_database_code               2210645
_cod_database_fobs_code          2210645