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_7028618
_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            'C72 H60 I3 Li O4 P4'
_chemical_formula_weight         1500.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 132.690(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4991(9)
_cell_length_b                   23.6236(12)
_cell_length_c                   23.0801(9)
_cell_measurement_temperature    103(2)
_cell_volume                     6612.3(6)
_computing_data_collection       'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury 2.3'
_computing_publication_material  'Mercury 2.3'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'AFC12 (Right): Kappa 3 circle'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            103271
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.920
_diffrn_reflns_theta_min         1.478
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_T_max  0.4904
_exptl_absorpt_correction_T_min  0.4819
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       block
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.673
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         15824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+12.2628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11085
_reflns_number_total             15824
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt52480a.txt
_cod_data_source_block           compound_5
_cod_database_code               7028618