Bis(thiocyanato-κ<i>N</i>)tetrakis(1-vinyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)nickel(II)
Su-Juan Pang; Juan Su; Qiang Lin; Acta Crystallographica Section E 63 (2007) m2369–m2369; doi:10.1107/S1600536807039888

data_2215152
_publ_section_title
Bis(thiocyanato-\k<i>N</i>)tetrakis(1-vinyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)nickel(II)
_journal_coeditor_code           HG2278
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2369
_journal_page_last               m2369
_journal_paper_doi               10.1107/S1600536807039888
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (N C S)2 (C5 H6 N2 )4]'
_chemical_formula_moiety         'C22 H24 N10 Ni S2'
_chemical_formula_sum            'C22 H24 N10 Ni S2'
_chemical_formula_weight         551.34
_chemical_name_systematic
;
Bis(thiocyanato-\kN)tetrakis(1-vinyl-1H-imidazole-\kN^3^)nickel(II)
;
_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           SHELXL97
_cell_angle_alpha                109.46(3)
_cell_angle_beta                 90.16(3)
_cell_angle_gamma                100.16(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6400(19)
_cell_length_b                   10.242(2)
_cell_length_c                   14.705(3)
_cell_measurement_reflns_used    3253
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      4
_cell_volume                     1344.5(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'thin-slice \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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5593
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.8394
_exptl_absorpt_correction_T_min  0.7725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.656
_refine_diff_density_min         -1.653
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5257
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1152P)^2^+2.8055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1983
_reflns_number_gt                3080
_reflns_number_total             5257
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2278.cif
_cod_data_source_block           I
_cod_database_code               2215152
_cod_database_fobs_code          2215152