<i>cis</i>-Diaquatetrakis(1-butyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)nickel(II) dichloride
Kannan, P. S.; Ganeshraja, A. S.; Rajkumar, K.; Anbalagan, K.; SubbiahPandi, A.; Acta Crystallographica Section E 69 (2013) m498–m499; doi:10.1107/S1600536813022496

data_2238556
_publ_section_title
;
 <i>cis</i>-Diaquatetrakis(1-butyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)nickel(II)
 dichloride
;
_journal_coeditor_code           SU2624
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m498
_journal_page_last               m499
_journal_paper_doi               10.1107/S1600536813022496
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ni (C7 H12 N2)4 (H2 O)2] Cl2'
_chemical_formula_moiety         'C28 H52 N8 Ni O2 2+, 2(Cl -)'
_chemical_formula_sum            'C28 H52 Cl2 N8 Ni O2'
_chemical_formula_weight         662.39
_chemical_name_systematic
;
<i>cis</i>-Diaquatetrakis(1-butyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)nickel(II)
dichloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 101.277(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   8.533(5)
_cell_length_b                   24.952(5)
_cell_length_c                   17.641(5)
_cell_measurement_reflns_used    6451
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.49
_cell_volume                     3684(3)
_computing_cell_refinement       'CrysAlis CCD (Oxford  Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford  Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford  Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Oxford Xcalibur diffractometer with Eos detector'
_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  0.1129
_diffrn_reflns_av_sigmaI/netI    0.0876
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32409
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.49
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.8161
_exptl_absorpt_correction_T_min  0.7902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.693
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         6451
_refine_ls_number_restraints     707
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0767
_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^)+(0.1168P)^2^+1.3167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1944
_refine_ls_wR_factor_ref         0.2327
_reflns_number_gt                4027
_reflns_number_total             6451
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2624.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2238556
_cod_database_fobs_code          2238556