<i>catena</i>-Poly[[[tetraaquanickel(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'] bis(4-aminobenzensulfonate) dihydrate]
Zhang, Xiao; Yi, Zhi-Hui; Yu, Xiao-Yang; Yang, Qing-Feng; Xu, Ji-Qing; Acta Crystallographica Section E 63 (2007) m1142–m1144; doi:10.1107/S1600536807012780

data_2212765
_publ_section_title
;<i>catena</i>-Poly[[[tetraaquanickel(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']
 bis(4-aminobenzensulfonate) dihydrate]
;
_journal_coeditor_code           BG2040
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1142
_journal_page_last               m1144
_journal_paper_doi               10.1107/S1600536807012780
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ni (C10 H8 N2) (H2 O)4] (C6 H6 N O3 S)2, 2H2 O'
_chemical_formula_moiety
'C10 H16 N2 Ni O4 2+, 2(C6 H6 N O3 S -), 2(H2 O)'
_chemical_formula_sum            'C22 H32 N4 Ni O12 S2'
_chemical_formula_weight         667.35
_chemical_name_systematic
;
catena-Poly[[[tetraaquanickel(II)]-\m~2~-4,4'-bipyridine-\k^2^N:N']
bis(4-aminobenzensulfonate) dihydrate]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 92.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.288(2)
_cell_length_b                   8.0129(16)
_cell_length_c                   15.702(3)
_cell_measurement_reflns_used    3996
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.854
_cell_volume                     1418.6(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       \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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7701
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         1.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.8998
_exptl_absorpt_correction_T_min  0.7558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.320
_refine_ls_abs_structure_details 'Flack (1983), 2293 Friedel pairs?'
_refine_ls_abs_structure_Flack   0.508(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5316
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.51P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                5031
_reflns_number_total             5316
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2040.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2212765
_cod_database_fobs_code          2212765