Poly[diammonium [diaqua(μ~7~-benzene-1,2,3,4,5,6-hexacarboxylato)tetraoxidodiuranium(VI)]]
Cantos, Paula M.; Cahill, Christopher L.; Acta Crystallographica Section E 70 (2014) m142–m143; doi:10.1107/S1600536814006047

data_2239185
_publ_section_title
;
 Poly[diammonium
 [diaqua(\m~7~-benzene-1,2,3,4,5,6-hexacarboxylato)tetraoxidodiuranium(VI)]]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m142
_journal_page_last               m143
_journal_paper_doi               10.1107/S1600536814006047
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(N H4)2 [(U O2)2 (C12 O12) (H2 O)2]'
_chemical_formula_moiety         '2H4 N +, 2C6 H2 O9 U -'
_chemical_formula_sum            'C12 H12 N2 O18 U2'
_chemical_formula_weight         948.2874
_chemical_name_systematic
;
Poly[diammonium
[diaqua(\m~7~-benzene-1,2,3,4,5,6-hexacarboxylato)tetraoxidodiuranium(VI)]]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.7330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.0083(4)
_cell_length_b                   10.2948(6)
_cell_length_c                   11.7481(6)
_cell_measurement_reflns_used    18686
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.584
_cell_measurement_theta_min      6.968
_cell_volume                     954.62(9)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
CrystalMaker (CrystalMaker, 2009) and
ORTEP-3 (Burnett & Johnson  1996)
;
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18160
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.47
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    17.048
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.984
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0125P)^2^+1.2966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0333
_refine_ls_wR_factor_ref         0.0347
_reflns_number_gt                2398
_reflns_number_total             2912
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2133sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239185
_cod_database_fobs_code          2239185