Poly[[diaqua(μ~2~-4,4'-dipyridyl sulfide-κ^2^<i>N</i>:<i>N</i>')(4,4'-dipyridyl sulfide-κ<i>N</i>)(2-hydroxy-5-sulfonatobenzoato-κ<i>O</i>^1^)nickel(II)] dihydrate]
Du, Zhong-Xiang; Li, Jun-Xia; Acta Crystallographica Section E 64 (2008) m1278–m1279; doi:10.1107/S1600536808029206

data_2219488
_publ_section_title
;
 Poly[[diaqua(\m~2~-4,4'-dipyridyl
 sulfide-\k^2^<i>N</i>:<i>N</i>')(4,4'-dipyridyl
 sulfide-\k<i>N</i>)(2-hydroxy-5-sulfonatobenzoato-\k<i>O</i>^1^)nickel(II)]
 dihydrate]
;
_journal_coeditor_code           AT2628
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1278
_journal_page_last               m1279
_journal_paper_doi               10.1107/S1600536808029206
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Ni(C7 H4 O6 S)  (C10 H8 N2 S)2 (H2 O)2] , 2H2 O'
_chemical_formula_moiety         'C27 H24 N4 Ni O8 S3 , 2H2 O'
_chemical_formula_sum            'C27 H28 N4 Ni O10 S3'
_chemical_formula_weight         723.42
_chemical_name_systematic
;
Poly[[diaqua(\m~2~-4,4'-dipyridyl
sulfide-\k^2^<i>N</i>:<i>N</i>')(4,4'-dipyridyl
sulfide-\k<i>N</i>)(2-hydroxy-5-sulfonatobenzoato-\k<i>O</i>^1^)nickel(II)]
dihydrate]
;
_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                90.00
_cell_angle_beta                 96.5520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4649(10)
_cell_length_b                   13.9441(12)
_cell_length_c                   20.7051(18)
_cell_measurement_reflns_used    4865
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.55
_cell_measurement_theta_min      2.31
_cell_volume                     3288.5(5)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23823
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.8664
_exptl_absorpt_correction_T_min  0.7086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.582
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6054
_refine_ls_number_restraints     219
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0999P)^2^+2.6202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                4328
_reflns_number_total             6054
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2628.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219488
_cod_database_fobs_code          2219488