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_4500685
_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            'C16 H8 N O17 U3'
_chemical_formula_weight         1200.32
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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                102.294(2)
_cell_angle_beta                 105.175(2)
_cell_angle_gamma                101.557(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2962(3)
_cell_length_b                   13.3376(4)
_cell_length_c                   13.6850(4)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.42
_cell_measurement_theta_min      2.58
_cell_volume                     1208.64(7)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            66799
_diffrn_reflns_theta_full        32.60
_diffrn_reflns_theta_max         32.60
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    20.132
_exptl_absorpt_correction_T_max  0.3526
_exptl_absorpt_correction_T_min  0.0711
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'empirical (SADABS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.265
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.370
_refine_ls_extinction_coef       0.00117(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         8737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0330P)^2^+2.1574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                7148
_reflns_number_total             8737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200106j_si_002.cif
_cod_data_source_block           uft116_0m
_cod_database_code               4500685