Poly[[octaaqua-μ~4~-(benzene-1,2,4,5-tetracarboxylato)-dicobalt(II)] octahydrate]
Camara, Magatte; Tine, Modou; Daiguebonne, Carole; Guillou, Olivier; Roisnel, Thierry; Acta Crystallographica Section E 69 (2013) m680–m681; doi:10.1107/S1600536813031577

data_2238936
_publ_section_title
;
 Poly[[octaaqua-\m~4~-(benzene-1,2,4,5-tetracarboxylato)-dicobalt(II)]
 octahydrate]
;
_journal_coeditor_code           VN2077
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m680
_journal_page_last               m681
_journal_paper_doi               10.1107/S1600536813031577
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co2 (C10 H2 O8) (H2 O)8], 8H2 O'
_chemical_formula_moiety         'C10 H34 Co2 O24'
_chemical_formula_sum            'C10 H34 Co2 O24'
_chemical_formula_weight         656.22
_chemical_name_systematic
;
Poly[[octaaqua-\m~4~-(benzene-1,2,4,5-tetracarboxylato)-dicobalt(II)]
octahydrate]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                96.4450(10)
_cell_angle_beta                 91.2320(10)
_cell_angle_gamma                91.3280(10)
_cell_formula_units_Z            1
_cell_length_a                   5.43710(10)
_cell_length_b                   9.8496(3)
_cell_length_c                   10.2564(3)
_cell_measurement_temperature    298(2)
_cell_volume                     545.49(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thin slices scans'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8487
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         1.999
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'very light pink'
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_description       prism
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.808
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0911P)^2^+2.3818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                2092
_reflns_number_total             2456
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vn2077.cif
_cod_data_source_block           I
_cod_original_cell_volume        545.48(3)
_cod_database_code               2238936
_shelx_estimated_absorpt_t_min   0.853
_shelx_estimated_absorpt_t_max   0.908
_shelx_hkl_checksum              82287
_shelx_res_checksum              89694
_shelxl_version_number           2.013