Diaquabis(2-oxidopyridinium-3-carboxylate-κ^2^<i>O</i>^2^,<i>O</i>^3^)zinc(II)
Yan, Huai-Yi; Hu, Tai-Qiu; Acta Crystallographica Section E 63 (2007) m2325–m2325; doi:10.1107/S1600536807037750

data_2214960
_publ_section_title
Diaquabis(2-oxidopyridinium-3-carboxylate-\k^2^<i>O</i>^2^,<i>O</i>^3^)zinc(II)
_journal_coeditor_code           BG2083
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2325
_journal_page_last               m2325
_journal_paper_doi               10.1107/S1600536807037750
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C6 H4 N O3)2 (H2 O)2]'
_chemical_formula_moiety         'C12 H12 N2 O8 Zn'
_chemical_formula_sum            'C12 H12 N2 O8 Zn'
_chemical_formula_weight         377.61
_chemical_name_systematic
;
Diaquabis(2-oxidopyridinium-3-carboxylate-\k^2^O^2^,O^3^)zinc(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                 100.437(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.491(3)
_cell_length_b                   12.316(4)
_cell_length_c                   7.621(3)
_cell_measurement_reflns_used    899
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.6955
_cell_measurement_theta_min      2.7645
_cell_volume                     691.5(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL  (Bruker, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3479
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    1.824
_exptl_absorpt_correction_T_max  0.8387
_exptl_absorpt_correction_T_min  0.6687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1352
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0397P)^2^+0.1015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                1069
_reflns_number_total             1352
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2083.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214960
_cod_database_fobs_code          2214960