Poly[4,4'-(propane-1,3-diyl)dipyridinium bis{tetraaquabis(μ~2~-5-carboxybenzene-1,2,4-tricarboxylato)bis[μ~2~-1,3-bis(4-pyridyl)propane]dicobalt(II)} pentahydrate]
Atria, Ana María; Corsini, Gino; Garland, Maria Teresa; Baggio, Ricardo; Acta Crystallographica Section C 67 (2011) m367–m370; doi:10.1107/S0108270111043551

data_2018288
_publ_section_title
;
 Poly[4,4'-(propane-1,3-diyl)dipyridinium
 bis{tetraaquabis(\m~2~-5-carboxybenzene-1,2,4-tricarboxylato)bis[\m~2~-1,3-bis(4-pyridyl)propane]dicobalt(II)}
 pentahydrate]
;
_journal_coeditor_code           GG3260
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m367
_journal_page_last               m370
_journal_paper_doi               10.1107/S0108270111043551
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'(C13 H16 N2) [Co (C10 H3 O8) (C13 H14 N2) (H2 O)2], 5H2 O'
_chemical_formula_moiety
'C13 H16 N2 2+, 2(C23 H21 Co N2 O10 -), 5(H2 O)'
_chemical_formula_sum            'C59 H68 Co2 N6 O25'
_chemical_formula_weight         1379.05
_chemical_name_systematic
;
Poly[4,4'-(propane-1,3-diyl)dipyridinium
bis{tetraaquabis(\m~2~-benzene-1,2,4,5-tetracarboxylato)bis[\m~2~-1,3-
bis(4-pyridyl)propane]dicobalt(II)} pentahydrate]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 96.421(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.068(4)
_cell_length_b                   9.346(2)
_cell_length_c                   18.209(4)
_cell_measurement_reflns_used    8234
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.10
_cell_volume                     3055.5(12)
_computing_cell_refinement       'SAINT-NT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24669
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-NT; Bruker, 2002)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.458
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+1.2623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                5280
_reflns_number_total             6749
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3260.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2018288
_cod_database_fobs_code          2018288