Occurence of an Octanuclear Motif of Uranyl Isophthalate with Cation-Cation Interactions through Edge-Sharing Connection Mode
Ionut Mihalcea; Natacha Henry; Nicolas Clavier; Nicolas Dacheux; Thierry Loiseau; Inorganic Chemistry 50 (2011) 6243–6249; doi:10.1021/ic2005584

data_4325521
_publ_section_title
;
 Occurence of an Octanuclear Motif of Uranyl Isophthalate with
 Cation-Cation Interactions through Edge-Sharing Connection Mode
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6243
_journal_page_last               6249
_journal_paper_doi               10.1021/ic2005584
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
'4(U O2 2+).  2(C8 O4 H4 2-). 1(O 2-). 2 (O H 1-). 2((H2 O); 2(H2 O)'
_chemical_formula_sum            'C16 H8 O23 U4'
_chemical_formula_weight         1520.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.865(2)
_cell_angle_beta                 90.637(2)
_cell_angle_gamma                104.867(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3934(3)
_cell_length_b                   13.3296(5)
_cell_length_c                   15.4432(5)
_cell_measurement_reflns_used    9190
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.359
_cell_measurement_theta_min      2.401
_cell_volume                     1355.49(9)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART/SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            95298
_diffrn_reflns_theta_full        40.68
_diffrn_reflns_theta_max         40.68
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    23.923
_exptl_absorpt_correction_T_max  0.0615
_exptl_absorpt_correction_T_min  0.0063
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'empirical (SADABS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.725
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.477
_refine_diff_density_min         -2.962
_refine_diff_density_rms         0.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         17449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                13530
_reflns_number_total             17449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2005584_si_001.cif
_cod_data_source_block           uft088
_cod_database_code               4325521