Poly[propane-1,3-diammonium [diaquatetrakis(μ~4~-benzene-1,2,4,5-tetracarboxylato)nickelate(II)] hemihydrate]
Aghabozorg, Hossein; Bahrami, Zohreh; Tabatabaie, Masoumeh; Ghadermazi, Mohammad; Attar Gharamaleki, Jafar; Acta Crystallographica Section E 63 (2007) m2022–m2023; doi:10.1107/S1600536807030978

data_2214143
_publ_section_title
;
 Poly[propane-1,3-diammonium
 [diaquatetrakis(\m~4~-benzene-1,2,4,5-tetracarboxylato)nickelate(II)]
 hemihydrate]
;
_journal_coeditor_code           CV2264
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2022
_journal_page_last               m2023
_journal_paper_doi               10.1107/S1600536807030978
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'(C3 H12 N2) [Ni (C10 H2 O8) (H2 O)2], 0.5H2 O'
_chemical_formula_moiety         'C3 H12 N2 2+, C10 H6 Ni O10 2-, 0.5(H2 O)'
_chemical_formula_sum            'C13 H19 N2 Ni O10.5'
_chemical_formula_weight         430.01
_chemical_name_systematic
;
Poly[propane-1,3-diammonium
[diaquatetrakis(\m~4~-benzene-1,2,4,5-tetracarboxylato)nickelate(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   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                   16.3724(6)
_cell_length_b                   7.1673(4)
_cell_length_c                   14.1857(8)
_cell_measurement_reflns_used    6046
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      2.49
_cell_volume                     1664.63(15)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10153
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.243
_refine_ls_abs_structure_details 'Flack (1983), 1113 Friedel pairs'
_refine_ls_abs_structure_Flack   0.412(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2424
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0278
_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^)+(0.05P)^2^+1.1P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                2353
_reflns_number_total             2424
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2264.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C13 H19 N2 Ni O10.50'
_cod_database_code               2214143
_cod_database_fobs_code          2214143