<i>catena</i>-Poly[[nickel(II)-μ~2~-[1,3-bis(imidazol-1-ylmethyl)benzene-κ^2^<i>N</i>^3^:<i>N</i>^3'^]-μ~2~-(5-carboxybenzene-1,3-dicarboxylato-κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^,<i>O</i>^3'^)] 0.41-hydrate]
Wang, Xiao-Dan; Hou, Guang-Feng; Yu, Ying-Hui; Gao, Jin-Sheng; Acta Crystallographica Section C 68 (2012) m336–m339; doi:10.1107/S0108270112044393

data_2018716
_publ_section_title
;
 <i>catena</i>-Poly[[nickel(II)-\m~2~-[1,3-bis(imidazol-1-ylmethyl)benzene-\k^2^<i>N</i>^3^:<i>N</i>^3'^]-\m~2~-(5-carboxybenzene-1,3-dicarboxylato-\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^,<i>O</i>^3'^)]
 0.41-hydrate]
;
_journal_coeditor_code           FN3119
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m336
_journal_page_last               m339
_journal_paper_doi               10.1107/S0108270112044393
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C9 H4 O6) (C14 H14 N4)] , 0.41H2 O'
_chemical_formula_moiety         'C23 H18 N4 Ni O6, 0.41(H2 O)'
_chemical_formula_sum            'C23 H18.82 N4 Ni O6.41'
_chemical_formula_weight         512.49
_chemical_name_systematic
;
<i>catena</i>-Poly[[nickel(II)-\m~2~-[1,3-bis(imidazol-1-ylmethyl)benzene-
\k^2^<i>N</i>^3^:<i>N</i>^3'^]-\m~2~-(5-carboxybenzene-1,3-dicarboxylato-
\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^,<i>O</i>^3'^)] 0.41-hydrate]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8106(16)
_cell_length_b                   16.929(3)
_cell_length_c                   17.144(5)
_cell_measurement_reflns_used    16428
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.13
_cell_volume                     2184.6(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20085
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  0.8178
_exptl_absorpt_correction_T_min  0.7716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4929
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0440P)^2^+0.5113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                3999
_reflns_number_total             4929
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3119.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018716
_cod_database_fobs_code          2018716