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_7028617
_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            'C36 H30 Br2 O4 P2 U'
_chemical_formula_weight         986.39
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 97.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2695(19)
_cell_length_b                   10.430(2)
_cell_length_c                   18.221(4)
_cell_measurement_temperature    170(2)
_cell_volume                     1744.9(6)
_computing_data_collection       'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'AFC12 (Right): Kappa 3 circle'
_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  0.1519
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17097
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    7.070
_exptl_absorpt_correction_T_max  0.3321
_exptl_absorpt_correction_T_min  0.2255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.587
_refine_diff_density_min         -2.643
_refine_diff_density_rms         0.574
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.1019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1479P)^2^+91.3955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2766
_refine_ls_wR_factor_ref         0.2991
_reflns_number_gt                2831
_reflns_number_total             3022
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt52480a.txt
_cod_data_source_block           compound_3
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7028617