Role of Anions and Reaction Conditions in the Preparation of Uranium(VI), Neptunium(VI), and Plutonium(VI) Borates
Shuao Wang; Eric M. Villa; Juan Diwu; Evgeny V. Alekseev; Wulf Depmeier; Thomas E. Albrecht-Schmitt; Inorganic Chemistry 50 (2011) 2527–2533; doi:10.1021/ic102356d

data_4324667
_publ_section_title
;
 Role of Anions and Reaction Conditions in the Preparation of Uranium(VI),
 Neptunium(VI), and Plutonium(VI) Borates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2527
_journal_page_last               2533
_journal_paper_doi               10.1021/ic102356d
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'UO2[B8 O11 (OH)4]'
_chemical_formula_sum            'B8 O17 U'
_chemical_formula_weight         596.51
_chemical_name_common            'Uranyl borate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.675(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4476(15)
_cell_length_b                   16.741(4)
_cell_length_c                   10.964(3)
_cell_measurement_reflns_used    2745
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      2.43
_cell_volume                     1183.4(5)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6607
_diffrn_reflns_theta_full        28.53
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    13.827
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            'Light yellow-green'
_exptl_crystal_density_diffrn    3.348
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Tablet
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.316
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.231
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.045(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2745
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                2542
_reflns_number_total             2745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102356d_si_002_1.cif
_cod_data_source_block           U6BO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'N/A' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4324667