Crystal structure of dichloridobis(1,3,4,5-tetramethyl-1<i>H</i>-imidazol-2-ium-2-thiolate-κ<i>S</i>)nickel(II)
Ahmida, Aziza; Flörke, Ulrich; Egold, Hans; Henkel, Gerald; Acta Crystallographica Section E 71 (2015) m147–; doi:10.1107/S2056989015012281

data_2240897
_publ_section_title
;
 Crystal structure of
 dichloridobis(1,3,4,5-tetramethyl-1<i>H</i>-imidazol-2-ium-2-thiolate-\k<i>S</i>)nickel(II)
;
_journal_coeditor_code           HP2071
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m147
_journal_paper_doi               10.1107/S2056989015012281
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ni Cl2 (C7 H12 N2 S)2]'
_chemical_formula_moiety         'C14 H24 Cl2 N4 Ni S2'
_chemical_formula_sum            'C14 H24 Cl2 N4 Ni S2'
_chemical_formula_weight         442.10
_chemical_name_systematic
Dichloridobis(1,3,4,5-tetramethyl-1<i>H</i>-imidazol-2-ium-2-thiolate-\k<i>S</i>)nickel(II)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.104(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8539(17)
_cell_length_b                   8.5969(10)
_cell_length_c                   16.4434(19)
_cell_measurement_reflns_used    2710
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.67
_cell_volume                     1945.5(4)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and local programs
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8874
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        0
_diffrn_standards_number         2725
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_max  0.8186
_exptl_absorpt_correction_T_min  0.5668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2004)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0492P)^2^+0.3156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                2050
_reflns_number_total             2396
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hp2071sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2240897
_cod_database_fobs_code          2240897