[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_7111089
_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, C6 H2 N2 Ni S4'
_chemical_formula_sum            'C30 H22 N2 Ni P S4'
_chemical_formula_weight         628.42
_chemical_name_common            'PPh4, Ni(edt-CN)2'
_chemical_name_systematic
;  
Bis(2-cyano-1,2-ethylenedithiolate)Nickelate, tetraphenylphosphonium  
;
_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-97
_cell_angle_alpha                64.264(10)
_cell_angle_beta                 72.777(12)
_cell_angle_gamma                83.074(12)
_cell_formula_units_Z            2
_cell_length_a                   11.3940(12)
_cell_length_b                   11.5100(11)
_cell_length_c                   12.8262(13)
_cell_measurement_reflns_used    7773
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      1.85
_cell_volume                     1447.2(3)
_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 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  Stoe-IPDS
_diffrn_measurement_method       'oscillation, phi incr. 1.8'
_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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14189
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.92026
_exptl_absorpt_correction_T_min  0.82077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SHELXL PSI-SCAN'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0347P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                3582
_reflns_number_total             5232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006440hsup1.cif
_cod_data_source_block           mf207psi
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111089