Hydrogen-bonding and π‒π stacking interactions in tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II) bis{[1-<i>tert</i>-butylimidazole-2(3<i>H</i>)-thione-κ<i>S</i>]trichloridonickelate(II)} acetonitrile disolvate
Singh, Udai P.; Aggarwal, Vaibhave; Acta Crystallographica Section E 64 (2008) m935–m936; doi:10.1107/S1600536808018060

data_2218824
_publ_section_title
;Hydrogen-bonding and \p--\p stacking interactions in
 tris(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')nickel(II)
 bis{[1-<i>tert</i>-butylimidazole-2(3<i>H</i>)-thione-\k<i>S</i>]trichloridonickelate(II)}
 acetonitrile disolvate
;
_journal_coeditor_code           SU2050
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m935
_journal_page_last               m936
_journal_paper_doi               10.1107/S1600536808018060
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Ni (C12 H8 N2)3] [Ni Cl3 (C7 H12 N2 S1)]2 , 2C2 H3 N'
_chemical_formula_moiety
'C36 H24 N6 Ni 2+ , 2C7 H12 Cl3 N2 Ni1 S1 - , 2C2 H3 N'
_chemical_formula_sum            'C54 H54 Cl6 N12 Ni3 S2'
_chemical_formula_weight         1324.04
_chemical_name_systematic
;
tris(1,10-phenanthroline-\k^2^N,N')nickel(II)
bis{[1-<i>tert</i>-butylimidazole-2(3H)-thione-\kS]trichloridonickelate(II)}
acetonitrile disolvate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.543(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.8953(15)
_cell_length_b                   15.2934(10)
_cell_length_c                   19.9417(19)
_cell_measurement_reflns_used    5736
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      1.71
_cell_volume                     5819.7(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEXII 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  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30921
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.553
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5178
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max_lt       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^)+(0.0987P)^2^+2.7947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1572
_reflns_number_gt                3346
_reflns_number_total             5178
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2050.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2218824
_cod_database_fobs_code          2218824