Potassium uranyl borate 3D framework compound resulted from temperature directed hydroborate condensation: structure, spectroscopy, and dissolution studies.
Xu, Xiaomei; Liu, Zhiyong; Yang, Shitong; Chen, Lanhua; Diwu, Juan; Alekseev, Evgeny V.; Chai, Zhifang; Albrecht-Schmitt, Thomas E; Wang, Shuao; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15464–15472; doi:10.1039/c6dt03299k

data_7040604
_publ_section_title
;
 Potassium uranyl borate 3D framework compound resulted from temperature
 directed hydroborate condensation: structure, spectroscopy, and
 dissolution studies.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15464
_journal_page_last               15472
_journal_paper_doi               10.1039/c6dt03299k
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        N/A
_chemical_formula_moiety         K[(UO2)B6O11H]
_chemical_formula_sum            'B6 K O13 U'
_chemical_formula_weight         549.99
_chemical_melting_point          ?
_chemical_name_common            'Potassium uranyl borate hydrate'
_chemical_name_systematic        'Potassium uranyl borate hydrate'
_chemical_properties_physical    ', Heat-sensitive'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           40
_space_group_name_Hall           'A 2 -2a'
_space_group_name_H-M_alt        'A m a 2'
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-22 deposited with the CCDC.
2016-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.347(7)
_cell_length_b                   6.4311(13)
_cell_length_c                   11.143(3)
_cell_measurement_reflns_used    2879
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.88
_cell_measurement_theta_min      2.52
_cell_volume                     2318.0(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12316
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.875
_diffrn_reflns_theta_min         2.519
_diffrn_source                   'Imus microfocused'
_exptl_absorpt_coefficient_mu    14.430
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.343
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            Yellow-green
_exptl_crystal_density_diffrn    3.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Tablet
_exptl_crystal_F_000             1960
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.012
_refine_diff_density_max         2.853
_refine_diff_density_min         -2.119
_refine_diff_density_rms         0.301
_refine_ls_abs_structure_details
;
 Flack x determined using 997 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(9)
_refine_ls_extinction_coef       0.00015(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         2879
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+35.4478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0908
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.902
_reflns_number_gt                2499
_reflns_number_total             2879
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03299k2.cif
_cod_data_source_block           KUBO-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/a' was changed to '?' - the value
is undefined or not given.

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

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040604.cif.

 Adding full bibliography for 7040604.cif.
;
_cod_original_cell_volume        2318.1(9)
_cod_database_code               7040604
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              26684