Poly[aqua(μ~2~-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>')(ethane-1,2-diol-κ<i>O</i>)(μ~2~-sulfato-κ^2^<i>O</i>:<i>O</i>')nickel(II)]
Zhong, Kai-Long; Acta Crystallographica Section E 69 (2013) m154–m155; doi:10.1107/S1600536813003772

data_2237588
_publ_section_title
;
 Poly[aqua(\m~2~-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>')(ethane-1,2-diol-\k<i>O</i>)(\m~2~-sulfato-\k^2^<i>O</i>:<i>O</i>')nickel(II)]
;
_journal_coeditor_code           ZQ2195
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m154
_journal_page_last               m155
_journal_paper_doi               10.1107/S1600536813003772
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ni (S O4) (C10 H8 N2) (C2 H6 O2) (H2 O)]'
_chemical_formula_moiety         'C12 H16 N2 Ni O7 S'
_chemical_formula_sum            'C12 H16 N2 Ni O7 S'
_chemical_formula_weight         391.04
_chemical_name_systematic
Poly[aqua(\m~2~-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>')(ethane-1,2-diol-\k<i>O</i>)(\m~2~-sulfato-\k^2^<i>O</i>:<i>O</i>')nickel(II)]
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 95.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.022(2)
_cell_length_b                   22.606(5)
_cell_length_c                   12.123(2)
_cell_measurement_reflns_used    6950
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.28
_cell_volume                     3005.9(10)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8555
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.468
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.409
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0501P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                2885
_reflns_number_total             3420
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zq2195.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2237588
_cod_database_fobs_code          2237588