Poly[aqua[μ~3~-4-carboxy-2-(pyridin-4-yl)-1<i>H</i>-imidazole-5-carboxylato-κ^5^<i>N</i>^1^,<i>O</i>^5^:<i>N</i>^3^,<i>O</i>^4^:<i>N</i>^2^]nickel(II)]
Jing, Xue-Min; Gong, Shu-zhe; Xiao, Li-Wei; Acta Crystallographica Section E 68 (2012) m187–; doi:10.1107/S1600536812001900

data_2233501
_publ_section_title
;
 Poly[aqua[\m~3~-4-carboxy-2-(pyridin-4-yl)-1<i>H</i>-imidazole-5-carboxylato-\k^5^<i>N</i>^1^,<i>O</i>^5^:<i>N</i>^3^,<i>O</i>^4^:<i>N</i>^2^]nickel(II)]
;
_journal_coeditor_code           HP2024
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m187
_journal_paper_doi               10.1107/S1600536812001900
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C10 H5 N3 O4) (H2 O)]'
_chemical_formula_moiety         'C10 H7 N3 Ni O5'
_chemical_formula_sum            'C10 H7 N3 Ni O5'
_chemical_formula_weight         307.88
_chemical_melting_point          ?
_chemical_name_systematic
;
Poly[aqua[\m~3~-4-carboxy-2-(pyridin-4-yl)-1<i>H</i>-imidazole-5-carboxylato-
\k^5^<i>N</i>^1^,<i>O</i>^5^:<i>N</i>^3^,<i>O</i>^4^:<i>N</i>^2^]nickel(II)]
;
_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                 109.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5117(15)
_cell_length_b                   11.400(2)
_cell_length_c                   12.896(4)
_cell_measurement_reflns_used    2377
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.33
_cell_volume                     1043.9(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_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      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10075
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.882
_exptl_absorpt_correction_T_max  0.4218
_exptl_absorpt_correction_T_min  0.2157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.548
_refine_diff_density_min         -1.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+3.3079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                1951
_reflns_number_total             2377
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hp2024.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1043.9(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233501
_cod_database_fobs_code          2233501