High Structural Complexity of Potassium Uranyl Borates Derived from High-Temperature/High-Pressure Reactions
Shijun Wu; Shuao Wang; Matthew Polinski; Oliver Beermann; Philip Kegler; Thomas Malcherek; Astrid Holzheid; Wulf Depmeier; Dirk Bosbach; Thomas E. Albrecht-Schmitt; Evgeny V. Alekseev; Inorganic Chemistry 52 (2013) 5110–5118; doi:10.1021/ic400016z

data_4334645
_publ_section_title
;
 High Structural Complexity of Potassium Uranyl Borates Derived from
 High-Temperature/High-Pressure Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5110
_journal_page_last               5118
_journal_paper_doi               10.1021/ic400016z
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         K4(UO2)5(BO3)2O4(H2O)
_chemical_formula_sum            'B2 H2 K4 O21 U5'
_chemical_formula_weight         1706.17
_chemical_name_common            'Potassium uranyl borate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 90.207(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.801(6)
_cell_length_b                   11.831(10)
_cell_length_c                   13.330(12)
_cell_measurement_reflns_used    2275
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.52
_cell_measurement_theta_min      2.8
_cell_volume                     1072.6(16)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        sanit
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11601
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    38.485
_exptl_absorpt_correction_T_max  0.429
_exptl_absorpt_correction_T_min  0.099
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    5.277
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Tablet
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.022
_refine_diff_density_max         3.349
_refine_diff_density_min         -2.497
_refine_diff_density_rms         0.405
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2275
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0367P)^2^+27.1994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                1961
_reflns_number_total             2275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400016z_si_001_2.cif
_cod_data_source_block           save
_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        1072.4(16)
_cod_original_formula_sum        'B2 K4 O21 U5 H2'
_cod_database_code               4334645