Benzene-1,3-diammonium bis(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)cobaltate(II) pentahydrate
Pasdar, Hoda; Sadat Kashani, Saghi; Ghiasi, Reza; Aghabozorg, Hossein; Notash, Behrouz; Acta Crystallographica Section E 67 (2011) m507–m508; doi:10.1107/S1600536811009858

data_2229693
_publ_section_title
;
 Benzene-1,3-diammonium
 bis(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)cobaltate(II)
 pentahydrate
;
_journal_coeditor_code           HY2407
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m507
_journal_page_last               m508
_journal_paper_doi               10.1107/S1600536811009858
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C6 H10 N2) [Co (C7 H3 N O4)2], 5H2 O'
_chemical_formula_moiety         'C6 H10 N2 2+, C14 H6 Co N2 O8 2-, 5(H2 O)'
_chemical_formula_sum            'C20 H26 Co N4 O13'
_chemical_formula_weight         589.38
_chemical_name_systematic
;
Benzene-1,3-diammonium bis(pyridine-2,6-dicarboxylato-
\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)cobaltate(II) pentahydrate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.883(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5236(2)
_cell_length_b                   18.0200(7)
_cell_length_c                   18.7122(6)
_cell_measurement_reflns_used    6702
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.18
_cell_measurement_theta_min      2.22
_cell_volume                     2491.28(14)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS-2'
_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  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19874
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6702
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+1.7282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                5366
_reflns_number_total             6702
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2407.cif
_cod_data_source_block           I
_cod_original_cell_volume        2491.29(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229693
_cod_database_fobs_code          2229693