Revisiting the Uranyl-phthalate System: Isolation and Crystal Structures of Two Types of Uranyl−Organic Frameworks (UOF)
Mihalcea, Ionut; Henry, Natacha; Loiseau, Thierry; Crystal Growth & Design 11 (2011) 1940–; doi:10.1021/cg200106j

data_4500686
_publ_section_title
;
 Revisiting the Uranyl-phthalate System: Isolation and Crystal Structures
 of Two Types of Uranyl&#x2212;Organic Frameworks (UOF)
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1940
_journal_paper_doi               10.1021/cg200106j
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C12 H9 O11 U1.5'
_chemical_formula_weight         686.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            12
_cell_length_a                   30.5385(7)
_cell_length_b                   30.5385(7)
_cell_length_c                   5.8489(2)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.14
_cell_measurement_theta_min      2.31
_cell_volume                     4723.9(2)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART/SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            97670
_diffrn_reflns_theta_full        35.93
_diffrn_reflns_theta_max         35.93
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    15.483
_exptl_absorpt_correction_T_max  0.3706
_exptl_absorpt_correction_T_min  0.0354
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'empirical (SADABS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3684
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.610
_refine_diff_density_min         -1.826
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         4662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.310
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0187P)^2^+55.8897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                3910
_reflns_number_total             4662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200106j_si_003.cif
_cod_data_source_block           uft006
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C12 H9 O11 U1.50'
_cod_database_code               4500686