<i>catena</i>-Poly[[triaqua(pyridine-κ<i>N</i>)nickel(II)]-μ-sulfato-κ^2^<i>O</i>:<i>O</i>']
Shi, Yan-Fang; Li, Fu-Xing; Geng, Bo; Liu, Yan-Cheng; Chen, Zhen-Feng; Acta Crystallographica Section E 65 (2009) m1665–; doi:10.1107/S1600536809049605

data_2224392
_publ_section_title
<i>catena</i>-Poly[[triaqua(pyridine-\k<i>N</i>)nickel(II)]-\m-sulfato-\k^2^<i>O</i>:<i>O</i>']
_journal_coeditor_code           PK2206
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1665
_journal_paper_doi               10.1107/S1600536809049605
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (S O4) (C5 H5 N) (H2 O)3]'
_chemical_formula_moiety         'C5 H11 N Ni O7 S'
_chemical_formula_sum            'C5 H11 N Ni O7 S'
_chemical_formula_weight         287.92
_chemical_name_systematic
;
<i>catena</i>-poly[[triaqua(pyridine-\k<i>N</i>)nickel(II)]-
\m-sulfato-\k^2^<i>O</i>:<i>O</i>']
;
_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                 110.724(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.868(3)
_cell_length_b                   7.5745(14)
_cell_length_c                   11.420(3)
_cell_measurement_reflns_used    3550
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     960.2(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 1999)'
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC & Rigaku, 2000)'
_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      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8854
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.255
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.844
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1746
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0672P)^2^+0.4274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                1641
_reflns_number_total             1746
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2206.cif
_cod_data_source_block           I
_cod_original_cell_volume        960.2(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224392
_cod_database_fobs_code          2224392