How are Centrosymmetric and Noncentrosymmetric Structures Achieved in Uranyl Borates?
Shuao Wang; Evgeny V. Alekseev; Jared T. Stritzinger; Wulf Depmeier; Thomas E. Albrecht-Schmitt; Inorganic Chemistry 49 (2010) 2948–2953; doi:10.1021/ic902480n

data_4315187
_publ_section_title
;
 How are Centrosymmetric and Noncentrosymmetric Structures Achieved in
 Uranyl Borates?
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2948
_journal_page_last               2953
_journal_paper_doi               10.1021/ic902480n
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         (UO2)2[B13O20(OH)3]1.25H2O
_chemical_formula_sum            'B26 O56.5 U4'
_chemical_formula_weight         2137.18
_chemical_melting_point          ?
_chemical_name_common            'Uranyl borate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                85.7110(10)
_cell_angle_beta                 82.6600(10)
_cell_angle_gamma                89.2870(10)
_cell_formula_units_Z            1
_cell_length_a                   6.4732(5)
_cell_length_b                   10.7981(8)
_cell_length_c                   19.6653(15)
_cell_measurement_reflns_used    6357
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      1.89
_cell_volume                     1359.48(18)
_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      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'BRUKER apex'
_diffrn_measurement_method       '0.3 wide w/ exposures'
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0462
_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       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15982
_diffrn_reflns_theta_full        28.67
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    12.005
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Needle plate'
_exptl_crystal_F_000             950
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.008
_refine_diff_density_max         4.313
_refine_diff_density_min         -8.048
_refine_diff_density_rms         0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         6357
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0048P)^2^+67.1413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                5483
_reflns_number_total             6357
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902480n_si_001_4.cif
_cod_data_source_block           UBO-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.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

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_formula_sum        'B26 O56.50 U4'
_cod_database_code               4315187