Uranyl-halide complexation in N,N-dimethylformamide: halide coordination trend manifests hardness of [UO2]2+.
Takao, Koichiro; Takao, Shinobu; Ikeda, Yasuhisa; Bernhard, Gert; Hennig, Christoph; Dalton transactions (Cambridge, England : 2003) 42 (2013) 13101–13111; doi:10.1039/c3dt51191j

data_7023333
_publ_section_title
;
 Uranyl-halide complexation in N,N-dimethylformamide: halide coordination
 trend manifests hardness of [UO2]2+.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13101
_journal_page_last               13111
_journal_paper_doi               10.1039/c3dt51191j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C15 H35 Cl2 N5 O15 U'
_chemical_formula_sum            'C15 H35 Cl2 N5 O15 U'
_chemical_formula_weight         834.40
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.445(1)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   21.4665(7)
_cell_length_b                   13.2801(5)
_cell_length_c                   11.3188(4)
_cell_measurement_reflns_used    15804
_cell_measurement_temperature    203
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.07
_cell_volume                     2982.30(18)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      203
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13605
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.693
_exptl_absorpt_correction_T_max  0.181
_exptl_absorpt_correction_T_min  0.078
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1624.00
_exptl_crystal_size_max          0.461
_exptl_crystal_size_mid          0.406
_exptl_crystal_size_min          0.400
_refine_diff_density_max         2.520
_refine_diff_density_min         -1.100
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2879 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.34(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6288
_refine_ls_number_restraints     12
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0847P)^2^+18.3549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                5735
_reflns_number_total             6288
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3dt51191j.txt
_cod_data_source_block           130213_UO2DMF5ClO42_b_____
_cod_original_cell_volume        2982.30(19)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7023333