Poly[propane-1,3-diammonium [diaqua(μ~4~-4-benzene-1,2,4,5-tetracarboxylato)cobaltate(II)] hemihydrate]
Aghabozorg, Hossein; Attar Gharamaleki, Jafar; Motyeian, Elham; Ghadermazi, Mohammad; Acta Crystallographica Section E 63 (2007) m2793–m2794; doi:10.1107/S1600536807050659

data_2216082
_publ_section_title
;
 Poly[propane-1,3-diammonium
 [diaqua(\m~4~-4-benzene-1,2,4,5-tetracarboxylato)cobaltate(II)]
 hemihydrate]
;
_journal_coeditor_code           OM2167
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2793
_journal_page_last               m2794
_journal_paper_doi               10.1107/S1600536807050659
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'(C3 H12 N2) [Co (C10 H2 O8) (H2 O1)2], 0.5H2 O'
_chemical_formula_moiety         'C3 H12 N2 2+, C10 H6 Co O10 -, 0.5(H2 O)'
_chemical_formula_sum            'C13 H19 Co N2 O10.5'
_chemical_formula_weight         430.23
_chemical_name_systematic
;
Poly[propane-1,3-diammonium
[diaqua(\m~4~-4-benzene-1,2,4,5-tetracarboxylato)cobaltate(II)]
hemihydrate]
;
_space_group_IT_number           46
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2a'
_symmetry_space_group_name_H-M   'I m a 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4011(3)
_cell_length_b                   7.17860(10)
_cell_length_c                   14.2586(2)
_cell_measurement_reflns_used    6735
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      46.73
_cell_measurement_theta_min      2.48
_cell_volume                     1678.76(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL Bruker, 2005)'
_computing_publication_material  'SHELXTL Bruker, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19141
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.345
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.375(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2526
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^+P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                2479
_reflns_number_total             2526
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2167.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C13 H19 Co1 N2 O10.5'
_cod_database_code               2216082
_cod_database_fobs_code          2216082