Elucidation of Tetraboric Acid with a New Borate Fundamental Building Block in a Chiral Uranyl Fluoroborate
Shuao Wang; T. Gannon Parker; Daniel J. Grant; Juan Diwu; Evgeny V. Alekseev; Wulf Depmeier; Laura Gagliardi; Thomas E. Albrecht-Schmitt; Inorganic Chemistry 51 (2012) 11211–11213; doi:10.1021/ic300741s

data_4330779
_publ_section_title
;
 Elucidation of Tetraboric Acid with a New Borate Fundamental Building
 Block in a Chiral Uranyl Fluoroborate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11211
_journal_page_last               11213
_journal_paper_doi               10.1021/ic300741s
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'Rb2[(UO2)2 B8 O12 F6] H2B4O7'
_chemical_formula_sum            'B12 F6 O23 Rb2 U2'
_chemical_formula_weight         1258.72
_chemical_name_common            'Rubidium Uranyl Fluoroborate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                107.456(5)
_cell_angle_beta                 107.898(6)
_cell_angle_gamma                107.865(6)
_cell_formula_units_Z            1
_cell_length_a                   6.448(4)
_cell_length_b                   10.392(6)
_cell_length_c                   10.397(6)
_cell_measurement_reflns_used    4987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.29
_cell_volume                     568.1(6)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6676
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    18.649
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.259
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            Yellow-green
_exptl_crystal_density_diffrn    3.680
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Tablet
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.007
_refine_diff_density_max         2.890
_refine_diff_density_min         -1.619
_refine_diff_density_rms         0.216
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.974(9)
_refine_ls_extinction_coef       0.0006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         4987
_refine_ls_number_restraints     213
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.001
_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          0.0626
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                4605
_reflns_number_total             4987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300741s_si_002_2.cif
_cod_data_source_block           RbUBOF-2
_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_original_cell_volume        568.0(5)
_cod_database_code               4330779