Fluorinated diarylamide complexes of uranium(iii, iv) incorporating ancillary fluorine-to-uranium dative interactions
Yin, Haolin; Lewis, Andrew J.; Williams, Ursula J.; Carroll, Patrick J.; Schelter, Eric J.; Chemical Science 4 (2013) 798–; doi:10.1039/c2sc21458j

data_1514403
_publ_section_title
;
 Fluorinated diarylamide complexes of uranium(iii, iv) incorporating
 ancillary fluorine-to-uranium dative interactions
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              798
_journal_paper_doi               10.1039/c2sc21458j
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C88.5 H66 F18 N3 O2 P2 U'
_chemical_formula_weight         1845.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.559(3)
_cell_angle_beta                 87.948(3)
_cell_angle_gamma                84.674(3)
_cell_formula_units_Z            2
_cell_length_a                   13.4814(8)
_cell_length_b                   16.1925(10)
_cell_length_c                   19.0979(11)
_cell_measurement_temperature    143(1)
_cell_volume                     4036.9(4)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(1)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            96002
_diffrn_reflns_theta_full        27.83
_diffrn_reflns_theta_max         27.83
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    2.142
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.449
_refine_diff_density_min         -3.167
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         18420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+4.1392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1670
_reflns_number_gt                13324
_reflns_number_total             18420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc21458j.txt
_cod_data_source_block           UP4056(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C88.50 H66 F18 N3 O2 P2 U'
_cod_database_code               1514403