Structural Studies Coupling X-ray Diffraction and High-Energy X-ray Scattering in the UO22±HBraq System
Richard E. Wilson; S. Skanthakumar; C. L. Cahill; L. Soderholm; Inorganic Chemistry 50 (2011) 10748–10754; doi:10.1021/ic201265s

data_4326617
_publ_section_title
;
 Structural Studies Coupling X-ray Diffraction and High-Energy X-ray
 Scattering in the UO22+-HBraq System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10748
_journal_page_last               10754
_journal_paper_doi               10.1021/ic201265s
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Br4 N2 O4 U'
_chemical_formula_weight         649.65
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.075(2)
_cell_angle_beta                 95.036(2)
_cell_angle_gamma                116.486(2)
_cell_formula_units_Z            1
_cell_length_a                   6.7769(13)
_cell_length_b                   6.8215(13)
_cell_length_c                   7.6799(14)
_cell_measurement_reflns_used    2082
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.76
_cell_measurement_theta_min      4.52
_cell_volume                     310.05(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_measurement_method       '0.3 deg w/exposures'
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5377
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.76
_diffrn_reflns_theta_min         4.52
_exptl_absorpt_coefficient_mu    25.954
_exptl_absorpt_correction_T_max  0.1811
_exptl_absorpt_correction_T_min  0.1811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.479
_exptl_crystal_description       prism
_exptl_crystal_F_000             278
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.606
_refine_diff_density_min         -2.715
_refine_diff_density_rms         0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         2288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0381P)^2^+0.5897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                2082
_reflns_number_total             2288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201265s_si_001_2.cif
_cod_data_source_block           p1ammonium
_cod_database_code               4326617