Aquachloridobis[2-(1,3-thiazol-4-yl-κ<i>N</i>)-1<i>H</i>-benzimidazole-κ<i>N</i>^3^]nickel(II) nitrate
Liang, Peng; Wu, Wei; Tian, Wei-Man; Yin, Xian-Hong; Acta Crystallographica Section E 68 (2012) m1029–; doi:10.1107/S1600536812029728

data_2235857
_publ_section_title
;
 Aquachloridobis[2-(1,3-thiazol-4-yl-\k<i>N</i>)-1<i>H</i>-benzimidazole-\k<i>N</i>^3^]nickel(II)
 nitrate
;
_journal_coeditor_code           HY2553
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1029
_journal_paper_doi               10.1107/S1600536812029728
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni Cl (C10 H7 N3 S)2 (H2 O)] N O3'
_chemical_formula_moiety         'C20 H16 Cl N6 Ni O S2 +, N O3 -'
_chemical_formula_sum            'C20 H16 Cl N7 Ni O4 S2'
_chemical_formula_weight         576.68
_chemical_name_systematic
;
Aquachloridobis[2-(1,3-thiazol-4-yl-\k<i>N</i>)-
1<i>H</i>-benzimidazole-\k<i>N</i>^3^]nickel(II) nitrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 113.275(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.091(5)
_cell_length_b                   11.189(3)
_cell_length_c                   13.931(3)
_cell_measurement_reflns_used    2584
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      2.28
_cell_volume                     2304.1(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0973
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11654
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.7643
_exptl_absorpt_correction_T_min  0.7483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0830P)^2^+1.4424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1739
_reflns_number_gt                3129
_reflns_number_total             4050
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2553.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235857
_cod_database_fobs_code          2235857