Synthesis, structure and photophysical properties of [UO2X2(O=PPh3)2] (X = Cl, Br, I).
Hashem, Emtithal; McCabe, Thomas; Schulzke, Carola; Baker, Robert J.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 1125–1131; doi:10.1039/c3dt52480a

data_7028616
_publ_section_title
;
 Synthesis, structure and photophysical properties of [UO2X2(O=PPh3)2] (X
 = Cl, Br, I).
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1125
_journal_page_last               1131
_journal_paper_doi               10.1039/c3dt52480a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C48 H48 Cl4 Li2 N6 O4 P2 U'
_chemical_formula_weight         1228.57
_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                114.91(3)
_cell_angle_beta                 93.92(3)
_cell_angle_gamma                108.10(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5374(19)
_cell_length_b                   12.329(3)
_cell_length_c                   13.578(3)
_cell_measurement_reflns_used    4118
_cell_measurement_temperature    108(2)
_cell_measurement_theta_max      31.2338
_cell_measurement_theta_min      3.1415
_cell_volume                     1339.1(8)
_computing_data_collection       'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury 2.3'
_computing_publication_material  'Mercury 2.3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      108(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.786
_diffrn_measurement_details
;
scan:
    Number of images: 250
               Slice: -55.0000 - 70.0000
         Image width: 0.5000
            Exp time: 12.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 50.0000
                 Phi: 0.0000
                 XTD: 45.1786
              2theta: -20.0542
scan:
    Number of images: 218
               Slice: -55.0000 - 54.0000
         Image width: 0.5000
            Exp time: 12.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 50.0000
                 Phi: 90.0000
                 XTD: 45.1786
              2theta: -20.0542
scan:
    Number of images: 180
               Slice: -110.0000 - -20.0000
         Image width: 0.5000
            Exp time: 12.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: 0.0000
                 XTD: 45.1786
              2theta: -20.0542
scan:
    Number of images: 150
               Slice: -91.2500 - -16.2500
         Image width: 0.5000
            Exp time: 12.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: 90.0000
                 XTD: 45.1786
              2theta: -20.0542

;
_diffrn_measurement_device
;
Saturn724 (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_method       dtprofit.ref
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12900
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.18
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    3.335
_exptl_absorpt_correction_T_max  0.6610
_exptl_absorpt_correction_T_min  0.1900
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.682
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0193
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+0.7418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0560
_reflns_number_gt                6804
_reflns_number_total             6805
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt52480a.txt
_cod_data_source_block           compound_2
_cod_original_cell_volume        1339.2(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7028616