[Ni(edt-CN)2]−·, a novel paramagnetic nickel dithiolene complex analog of Ni(mnt)2−· with two cyano groups only
Fourmigué, Marc; Bertran, Josep N.; Chemical Communications  (2000) 2111–; doi:10.1039/b006440h

data_7111088
_publ_section_title
;
 [Ni(edt-CN)2]&#x2212;&#x00B7;, a novel paramagnetic nickel dithiolene
 complex analog of Ni(mnt)2&#x2212;&#x00B7; with two cyano groups only
;
_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_page_first              2111
_journal_paper_doi               10.1039/b006440h
_journal_year                    2000
_chemical_formula_moiety         '(C24 H20 P)2, C6 H2 N2 Ni S4'
_chemical_formula_sum            'C54 H42 N2 Ni P2 S4'
_chemical_formula_weight         967.79
_chemical_name_common            (PPh4)2(Ni(edt-CN)2)
_chemical_name_systematic
;  
Bis(tetraphenylphosphonium) bis(1-cyano-1,2-dithioethylene)nickelate  
;
_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                 107.33(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.523(4)
_cell_length_b                   11.220(2)
_cell_length_c                   21.304(4)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.0
_cell_volume                     4682.9(17)
_computing_cell_refinement       'CELL, Stoe-IPDS'
_computing_data_collection       'EXPOSE, Stoe-IPDS'
_computing_data_reduction        'INTEGRATE, Stoe-IPDS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       area_detector
_diffrn_measurement_device_type  Stoe-IPDS
_diffrn_measurement_method       'oscillation, phin incr. 1.1 deg'
_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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35954
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.9471
_exptl_absorpt_correction_T_min  0.7837
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT, Stoe IPDS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         9096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0724P)^2^+3.0661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1628
_reflns_number_gt                5396
_reflns_number_total             9096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006440hsup1.cif
_cod_data_source_block           mf196fac
_cod_original_cell_volume        4682.9(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7111088