Poly[di-μ~2~-aqua-μ~5~-(pyridine-2,6-dicarboxylato)-μ~3~-(pyridine-2,6-dicarboxylato)-cobalt(II)disodium]
Boyko, Alexander N.; Golenya, Irina A.; Izotova, Yulia A.; Haukka, Matti; Prisyazhnaya, Elena V.; Acta Crystallographica Section E 67 (2011) m1782–m1783; doi:10.1107/S1600536811048252

data_2232779
_publ_section_title
;
 Poly[di-\m~2~-aqua-\m~5~-(pyridine-2,6-dicarboxylato)-\m~3~-(pyridine-2,6-dicarboxylato)-cobalt(II)disodium]
;
_journal_coeditor_code           HY2486
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1782
_journal_page_last               m1783
_journal_paper_doi               10.1107/S1600536811048252
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co Na2 (C7 H3 N O4)2 (H2 O)2]'
_chemical_formula_moiety         'C14 H10 Co N2 Na2 O10'
_chemical_formula_sum            'C14 H10 Co N2 Na2 O10'
_chemical_formula_weight         471.15
_chemical_name_systematic
;
Poly[di-\m~2~-aqua-\m~5~-(pyridine-2,6-dicarboxylato)-\m~3~-(pyridine-
2,6-dicarboxylato)-cobalt(II)disodium]
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9540(3)
_cell_length_b                   13.2187(3)
_cell_length_c                   15.1475(3)
_cell_measurement_reflns_used    14413
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1592.63(8)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22979
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.9305
_exptl_absorpt_correction_T_min  0.8258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green-yellow
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.322
_refine_ls_abs_structure_details 'Flack (1983), 1749 Friedel pairs'
_refine_ls_abs_structure_Flack   0.017(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3640
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0227
_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^)+(0.0247P)^2^+0.3490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0540
_reflns_number_gt                3388
_reflns_number_total             3640
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2486.cif
_cod_data_source_block           I
_cod_database_code               2232779
_cod_database_fobs_code          2232779