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_4330778
_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         Na[(UO2)B5O8(OH)F]
_chemical_formula_sum            'B5 F Na O11 U'
_chemical_formula_weight         510.07
_chemical_name_common            'Sodium Uranyl Fluoroborate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.5130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4305(5)
_cell_length_b                   12.6753(10)
_cell_length_c                   10.6369(8)
_cell_measurement_reflns_used    1978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.50
_cell_volume                     866.96(12)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Quazar optics'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10047
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    18.851
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            Yellow-green
_exptl_crystal_density_diffrn    3.908
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.013
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       0.00018(7)
_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   1.068
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1978
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0177
_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^)+(0.0055P)^2^+2.7194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0368
_refine_ls_wR_factor_ref         0.0381
_reflns_number_gt                1763
_reflns_number_total             1978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300741s_si_002_1.cif
_cod_data_source_block           NaUBOF-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_database_code               4330778