Diaquabis(3-carboxypyridine-2-carboxylato-κ^2^<i>N</i>,<i>O</i>^2^)zinc(II)
Aghabozorg, Hossein; Sadr-khanlou, Elahe; Soleimannejad, Janet; Adams, Harry; Acta Crystallographica Section E 63 (2007) m1769–m1769; doi:10.1107/S1600536807025032

data_2213681
_publ_section_title
;
 Diaquabis(3-carboxypyridine-2-carboxylato-\k^2^<i>N</i>,<i>O</i>^2^)zinc(II)
;
_journal_coeditor_code           BQ2016
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1769
_journal_page_last               m1769
_journal_paper_doi               10.1107/S1600536807025032
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C14 H8 N2 O8) (H2 O1)2]'
_chemical_formula_moiety         'C14 H12 N2 O10 Zn'
_chemical_formula_sum            'C14 H12 N2 O10 Zn'
_chemical_formula_weight         433.63
_chemical_name_systematic
;
Diaquabis(3-carboxypyridine-2-carboxylato-\k^2^N,O^2^)zinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.317(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.304(3)
_cell_length_b                   7.909(3)
_cell_length_c                   10.276(4)
_cell_measurement_reflns_used    5661
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.82
_cell_volume                     752.9(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART'
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8225
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.698
_exptl_absorpt_correction_T_max  0.5879
_exptl_absorpt_correction_T_min  0.5647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0383P)^2^+0.3534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                1575
_reflns_number_total             1706
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2016.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213681
_cod_database_fobs_code          2213681