<i>catena</i>-Poly[[diaquanickel(II)]-bis(μ-pyridine-4-sulfinato)-κ^2^<i>N</i>,<i>O</i>;κ^2^<i>O</i>,<i>N</i>]
Du, Zhong-Xiang; Ji, Su-Ning; Acta Crystallographica Section E 65 (2009) m846–; doi:10.1107/S1600536809024258

data_2222527
_publ_section_title
<i>catena</i>-Poly[[diaquanickel(II)]-bis(\m-pyridine-4-sulfinato)-\k^2^<i>N</i>,<i>O</i>;\k^2^<i>O</i>,<i>N</i>]
_journal_coeditor_code           AT2818
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m846
_journal_paper_doi               10.1107/S1600536809024258
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C5 H4 N O2 S)2 (H2 O)2]'
_chemical_formula_moiety         'C10 H12 N2 Ni O6 S2'
_chemical_formula_sum            'C10 H12 N2 Ni O6 S2'
_chemical_formula_weight         379.05
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaquanickel(II)]-bis(\m-pyridine-4-sulfinato)-
\k^2^<i>N</i>,<i>O</i>;\k^2^<i>O</i>,<i>N</i>]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.784(8)
_cell_angle_beta                 95.140(8)
_cell_angle_gamma                107.709(8)
_cell_formula_units_Z            1
_cell_length_a                   6.403(5)
_cell_length_b                   7.309(5)
_cell_length_c                   7.602(5)
_cell_measurement_reflns_used    1414
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.72
_cell_volume                     333.6(4)
_computing_cell_refinement       'SAINT (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      296(2)
_diffrn_measured_fraction_theta_full 0.9493
_diffrn_measured_fraction_theta_max 0.9493
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2417
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_T_max  0.7871
_exptl_absorpt_correction_T_min  0.6623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             194
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0581P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                1043
_reflns_number_total             1180
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2818.cif
_cod_data_source_block           I
_cod_database_code               2222527
_cod_database_fobs_code          2222527