<i>catena</i>-Poly[[triaquanickel(II)]-μ-5-hydroxyisophthalato]
Sun, Xue-Hua; Acta Crystallographica Section E 61 (2005) m2256–m2258; doi:10.1107/S1600536805023962

data_2207350
_publ_section_title
;
 <i>catena</i>-Poly[[triaquanickel(II)]-\m-5-hydroxyisophthalato]
;
_journal_coeditor_code           SU6208
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2256
_journal_page_last               m2258
_journal_paper_doi               10.1107/S1600536805023962
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni (C8 H4 O5) (H2 O1)3]'
_chemical_formula_moiety         'C8 H10 Ni O8'
_chemical_formula_sum            'C8 H10 Ni O8'
_chemical_formula_weight         292.87
_chemical_name_systematic
;
catena-Poly[[triaquanickel(II)]-\m-5-hydroxyisophthalato]
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.932(4)
_cell_length_b                   7.4244(15)
_cell_length_c                   15.067(3)
_cell_measurement_reflns_used    117
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.75
_cell_volume                     2005.9(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9342
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.966
_exptl_absorpt_correction_T_max  0.8070
_exptl_absorpt_correction_T_min  0.6705
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'(semi-empirical absorption based on psi-scan; North <i>et al.</i>, 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.503
_refine_ls_extinction_coef       0.0029(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2432
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0392P)^2^+0.3505P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                1951
_reflns_number_total             2432
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6208.cif
_cod_data_source_block           I
_cod_database_code               2207350
_cod_database_fobs_code          2207350