<i>catena</i>-Poly[[triaquanickel(II)]-μ-5-carboxybenzene-1,3-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^3^]
Yao, Xing-Jun; Yuan, Qian; Acta Crystallographica Section E 67 (2011) m1331–m1332; doi:10.1107/S1600536811035227

data_2231879
_publ_section_title
;
 <i>catena</i>-Poly[[triaquanickel(II)]-\m-5-carboxybenzene-1,3-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^3^]
;
_journal_coeditor_code           GO2022
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1331
_journal_page_last               m1332
_journal_paper_doi               10.1107/S1600536811035227
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C9 H4 O6) (H2 O)3]'
_chemical_formula_moiety         'C9 H10 Ni O9'
_chemical_formula_sum            'C9 H10 Ni O9'
_chemical_formula_weight         320.88
_chemical_name_systematic
;
<i>catena</i>-Poly[[triaquanickel(II)]-\m-5-carboxybenzene-1,3-dicarboxylato-
\k^2^<i>O</i>^1^:<i>O</i>^3^]
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 126.901(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.838(2)
_cell_length_b                   18.809(5)
_cell_length_c                   10.705(3)
_cell_measurement_reflns_used    6807
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      2.61
_cell_volume                     1101.0(6)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2005)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2005)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2005)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7973
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.806
_exptl_absorpt_correction_T_max  0.7140
_exptl_absorpt_correction_T_min  0.6133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.376
_refine_ls_extinction_coef       0.036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXTL</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0942P)^2^+0.0900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                1864
_reflns_number_total             1938
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            go2022.cif
_cod_data_source_block           I
_cod_original_cell_volume        1101.0(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231879
_cod_database_fobs_code          2231879