<i>catena</i>-Poly[[bis(2-aminoethanesulfonato-κ^2^<i>N</i>,<i>O</i>)nickel(II)]-μ-1,4-bis(1<i>H</i>-imidazol-1-yl)benzene-κ^2^<i>N</i>^3^:<i>N</i>^3'^]
Liu, Jin-Biao; Acta Crystallographica Section E 67 (2011) m452–; doi:10.1107/S1600536811009238

data_2229652
_publ_section_title
;
 <i>catena</i>-Poly[[bis(2-aminoethanesulfonato-\k^2^<i>N</i>,<i>O</i>)nickel(II)]-\m-1,4-bis(1<i>H</i>-imidazol-1-yl)benzene-\k^2^<i>N</i>^3^:<i>N</i>^3'^]
;
_journal_coeditor_code           GK2349
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m452
_journal_paper_doi               10.1107/S1600536811009238
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C2 H6 N O3 S)2 (C12 H10 N4)]'
_chemical_formula_moiety         'C16 H22 N6 Ni O6 S2'
_chemical_formula_sum            'C16 H22 N6 Ni O6 S2'
_chemical_formula_weight         517.23
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis(2-aminoethanesulfonato-
\k^2^<i>N</i>,<i>O</i>)nickel(II)]-\m-1,4-bis(1<i>H</i>-imidazol-1-
yl)benzene-\k^2^<i>N</i>^3^:<i>N</i>^3'^]
;
_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                 96.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4559(15)
_cell_length_b                   11.494(2)
_cell_length_c                   12.481(3)
_cell_measurement_reflns_used    9767
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1063.4(4)
_computing_cell_refinement       '<i>SMART</i> (Bruker, 2007)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2007)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10967
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.468
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0348P)^2^+0.7272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                1974
_reflns_number_total             2426
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2349.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229652
_cod_database_fobs_code          2229652