Complex clover cross-sectioned nanotubules exist in the structure of the first uranium borate phosphate.
Wu, Shijun; Wang, Shuao; Diwu, Juan; Depmeier, Wulf; Malcherek, Thomas; Alekseev, Evgeny V.; Albrecht-Schmitt, Thomas E; Chemical communications (Cambridge, England) 48 (2012) 3479–3481; doi:10.1039/c2cc17517g

data_7112557
_publ_section_title
;
 Complex clover cross-sectioned nanotubules exist in the structure of the
 first uranium borate phosphate.
;
_journal_issue                   29
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3479
_journal_page_last               3481
_journal_paper_doi               10.1039/c2cc17517g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         Ba5[(UO2)(PO4)3(B5O9)](H2O)0.125
_chemical_formula_sum            'B5 Ba5 H0.25 O23.125 P3 U'
_chemical_formula_weight         1441.89
_chemical_melting_point          ?
_chemical_name_common            'Barium uranyl borate phosphate'
_chemical_name_systematic
;
?
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.934(4)
_cell_length_b                   24.934(4)
_cell_length_c                   6.7732(6)
_cell_measurement_reflns_used    4646
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.31
_cell_volume                     4210.9(10)
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1391
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            55046
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    17.206
_exptl_absorpt_correction_T_max  0.252
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5016
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.203
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4646
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0147P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0437
_reflns_number_gt                3614
_reflns_number_total             4646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17517g.txt
_cod_data_source_block           Ba5[(UO2)(PO4)3(B5O9)](H2O)0.125
_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.

'_symmetry_cell_setting' value
'Tetragonal' changed to 'tetragonal' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

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        4211.0(9)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_original_formula_sum        'H0.25 B5 Ba5 O23.125 P3 U'
_cod_database_code               7112557