<i>trans</i>-Diamminedichloridobis(1<i>H</i>-imidazole-κ<i>N</i>^3^)nickel(II)
Kannan, Piskala Subburaman; Ganeshraja, Ayyakannu Sundaram; Rajkumar, Kanniah; Anbalagan, Krishnamoorthy; SubbiahPandi, Arunachalatheva; Acta Crystallographica Section E 69 (2013) m410–; doi:10.1107/S1600536813016747

data_2238265
_publ_section_title
;
 <i>trans</i>-Diamminedichloridobis(1<i>H</i>-imidazole-\k<i>N</i>^3^)nickel(II)
;
_journal_coeditor_code           SU2612
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m410
_journal_paper_doi               10.1107/S1600536813016747
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ni Cl2 (C3 H4 N2)2 (N H3)2]'
_chemical_formula_moiety         'C6 H14 Cl2 N6 Ni'
_chemical_formula_sum            'C6 H14 Cl2 N6 Ni'
_chemical_formula_weight         299.82
_chemical_name_systematic
<i>trans</i>-Diamminedichloridobis(1<i>H</i>-imidazole-\k<i>N</i>^3^)nickel(II)
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1349(9)
_cell_length_b                   7.9451(5)
_cell_length_c                   15.6121(13)
_cell_measurement_reflns_used    1338
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      5.2
_cell_volume                     1133.09(16)
_computing_cell_refinement
'<i>CrysAlis CCD</i> (Oxford  Diffraction, 2009)'
_computing_data_collection
'<i>CrysAlis CCD</i> (Oxford  Diffraction, 2009)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford  Diffraction, 2009)'
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012)
and <i>PLATON</i> (Spek, 2009)
;
_computing_publication_material
'<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.9862
_diffrn_measured_fraction_theta_max 0.8673
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4464
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.1
_diffrn_reflns_theta_min         5.2
_exptl_absorpt_coefficient_mu    2.161
_exptl_absorpt_correction_T_max  0.421
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.995
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0565P)^2^+3.9561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                1137
_reflns_number_total             1338
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2612.cif
_cod_data_source_block           I
_cod_database_code               2238265
_cod_database_fobs_code          2238265