#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/07/4000767.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000767
loop_
_publ_author_name
'Wang, Shuao'
'Alekseev, Evgeny V.'
'Diwu, Juan'
'Miller, Hannah M.'
'Oliver, Allen G.'
'Liu, Guokui'
'Depmeier, Wulf'
'Albrecht-Schmitt, Thomas E.'
_publ_section_title
;
 Functionalization of Borate Networks by the Incorporation of Fluoride:
 Syntheses, Crystal Structures, and Nonlinear Optical Properties of Novel
 Actinide Fluoroborates
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2931
_journal_paper_doi               10.1021/cm2004984
_journal_volume                  23
_journal_year                    2011
_chemical_formula_moiety         Tl[(UO2)B5O8(OH)F]
_chemical_formula_sum            'B5 F O11 Tl U'
_chemical_formula_weight         691.45
_chemical_melting_point          ?
_chemical_name_common            'Thallium Uranyl Fluoroborate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                103.275(2)
_cell_angle_beta                 92.053(2)
_cell_angle_gamma                119.580(2)
_cell_formula_units_Z            1
_cell_length_a                   6.4163(11)
_cell_length_b                   6.4663(11)
_cell_length_c                   7.1357(12)
_cell_measurement_reflns_used    2140
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.98
_cell_volume                     246.67(7)
_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      103(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2865
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    32.773
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.458
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            Light-Yellow
_exptl_crystal_density_diffrn    4.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             295
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.016
_refine_diff_density_max         1.872
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.303
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.054(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2140
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0294
_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/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0540
_reflns_number_gt                1915
_reflns_number_total             2140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm2004984_si_001.cif
_cod_data_source_block           TlUBOF-1
_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 1715 2011-07-08 13:25:40Z 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_sg_symbol_H-M      P1
_cod_database_code               4000767
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
U1 U 1.79932(4) 1.36877(4) 1.11824(4) 0.00556(9) Uani 1 1 d .
Tl1 Tl 0.87918(6) 0.98802(7) 0.55901(6) 0.01472(14) Uani 1 1 d .
B1 B 1.394(2) 1.510(2) 0.7203(18) 0.0162(9) Uani 1 1 d U
B2 B 2.1308(17) 2.0264(17) 1.1069(15) 0.0066(8) Uani 1 1 d U
B3 B 1.6758(18) 0.8222(17) 1.0166(15) 0.0067(9) Uani 1 1 d U
B4 B 2.3362(17) 1.8090(18) 1.2044(15) 0.0069(8) Uani 1 1 d U
B5 B 1.3649(16) 1.4379(16) 1.0479(15) 0.0031(8) Uani 1 1 d U
O1 O 1.3469(10) 1.2255(10) 1.1066(9) 0.0056(8) Uani 1 1 d U
O2 O 2.1173(10) 1.8261(10) 1.1497(9) 0.0078(8) Uani 1 1 d U
O3 O 1.9251(10) 2.0364(10) 1.0699(9) 0.0094(8) Uani 1 1 d U
O4 O 1.7641(11) 1.2933(11) 0.8603(9) 0.0100(8) Uani 1 1 d U
O5 O 2.2353(11) 1.5407(11) 1.1565(9) 0.0092(8) Uani 1 1 d U
O6 O 1.5341(11) 0.9364(11) 1.1035(9) 0.0082(8) Uani 1 1 d U
O7 O 1.8343(11) 1.4514(11) 1.3749(9) 0.0090(8) Uani 1 1 d U
O8 O 1.2950(12) 1.4295(12) 0.5300(10) 0.0194(8) Uani 1 1 d U
O9 O 1.6064(10) 0.7352(10) 0.8010(9) 0.0093(8) Uani 1 1 d U
O10 O 1.2792(11) 1.3604(10) 0.8358(9) 0.0102(8) Uani 1 1 d U
O11 O 1.6323(11) 0.6233(11) 1.0977(9) 0.0093(8) Uani 1 1 d U
F1 F 2.4137(9) 1.9134(9) 1.4101(8) 0.0144(13) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O7 U1 O4 178.4(3) . .
O7 U1 O11 91.8(3) . 1_565
O4 U1 O11 86.7(3) . 1_565
O7 U1 O5 87.7(3) . .
O4 U1 O5 92.6(3) . .
O11 U1 O5 120.4(2) 1_565 .
O7 U1 O6 90.1(2) . .
O4 U1 O6 91.1(2) . .
O11 U1 O6 120.3(2) 1_565 .
O5 U1 O6 119.3(2) . .
O7 U1 O1 88.0(2) . .
O4 U1 O1 91.7(2) . .
O11 U1 O1 55.81(19) 1_565 .
O5 U1 O1 174.1(2) . .
O6 U1 O1 64.7(2) . .
O7 U1 O2 87.8(2) . .
O4 U1 O2 91.1(2) . .
O11 U1 O2 65.2(2) 1_565 .
O5 U1 O2 55.2(2) . .
O6 U1 O2 174.2(2) . .
O1 U1 O2 120.6(2) . .
O7 U1 O3 98.5(3) . 1_545
O4 U1 O3 83.0(3) . 1_545
O11 U1 O3 168.2(2) 1_565 1_545
O5 U1 O3 66.18(19) . 1_545
O6 U1 O3 54.2(2) . 1_545
O1 U1 O3 118.44(18) . 1_545
O2 U1 O3 120.74(19) . 1_545
O7 U1 B5 95.9(3) . .
O4 U1 B5 83.0(3) . .
O11 U1 B5 28.4(2) 1_565 .
O5 U1 B5 148.4(2) . .
O6 U1 B5 92.1(2) . .
O1 U1 B5 28.6(2) . .
O2 U1 B5 93.5(2) . .
O3 U1 B5 143.1(2) 1_545 .
O7 U1 B3 102.3(3) . .
O4 U1 B3 79.3(3) . .
O11 U1 B3 143.3(2) 1_565 .
O5 U1 B3 94.1(2) . .
O6 U1 B3 28.1(2) . .
O1 U1 B3 90.7(2) . .
O2 U1 B3 147.7(2) . .
O3 U1 B3 28.0(2) 1_545 .
B5 U1 B3 115.5(3) . .
O7 U1 B4 82.7(3) . .
O4 U1 B4 96.8(3) . .
O11 U1 B4 93.7(3) 1_565 .
O5 U1 B4 27.2(3) . .
O6 U1 B4 145.5(3) . .
O1 U1 B4 147.9(2) . .
O2 U1 B4 28.8(3) . .
O3 U1 B4 93.4(2) 1_545 .
B5 U1 B4 122.1(3) . .
B3 U1 B4 121.3(3) . .
O9 Tl1 O10 98.52(18) 1_455 .
O8 B1 O10 118.0(8) . .
O8 B1 O9 122.4(10) . 1_565
O10 B1 O9 119.6(9) . 1_565
O1 B2 O2 121.3(9) 1_665 .
O1 B2 O3 117.7(9) 1_665 .
O2 B2 O3 121.0(8) . .
O11 B3 O3 115.3(8) . 1_545
O11 B3 O9 111.8(7) . .
O3 B3 O9 108.7(7) 1_545 .
O11 B3 O6 109.0(8) . .
O3 B3 O6 101.6(7) 1_545 .
O9 B3 O6 109.9(8) . .
O11 B3 U1 144.1(6) . .
O3 B3 U1 56.5(4) 1_545 .
O9 B3 U1 103.4(6) . .
O6 B3 U1 49.7(4) . .
F1 B4 O6 110.2(7) . 1_665
F1 B4 O5 108.9(8) . .
O6 B4 O5 114.3(8) 1_665 .
F1 B4 O2 107.7(8) . .
O6 B4 O2 112.4(8) 1_665 .
O5 B4 O2 102.8(6) . .
F1 B4 U1 109.0(5) . .
O6 B4 U1 140.7(6) 1_665 .
O5 B4 U1 49.0(4) . .
O2 B4 U1 55.5(4) . .
O5 B5 O10 111.6(8) 1_455 .
O5 B5 O1 112.7(7) 1_455 .
O10 B5 O1 109.1(7) . .
O5 B5 O11 109.7(7) 1_455 1_565
O10 B5 O11 110.6(7) . 1_565
O1 B5 O11 102.9(7) . 1_565
O5 B5 U1 139.6(6) 1_455 .
O10 B5 U1 108.5(6) . .
O1 B5 U1 56.2(4) . .
O11 B5 U1 49.5(4) 1_565 .
B2 O1 B5 122.2(8) 1_445 .
B2 O1 U1 141.5(6) 1_445 .
B5 O1 U1 95.2(4) . .
B2 O2 B4 123.9(7) . .
B2 O2 U1 139.5(5) . .
B4 O2 U1 95.7(5) . .
B2 O3 B3 125.2(7) . 1_565
B2 O3 U1 138.4(5) . 1_565
B3 O3 U1 95.5(5) 1_565 1_565
B5 O5 B4 118.5(7) 1_655 .
B5 O5 U1 127.8(5) 1_655 .
B4 O5 U1 103.8(5) . .
B4 O6 B3 121.3(7) 1_445 .
B4 O6 U1 133.5(6) 1_445 .
B3 O6 U1 102.2(5) . .
B1 O9 B3 117.4(8) 1_545 .
B1 O9 Tl1 119.0(6) 1_545 1_655
B3 O9 Tl1 123.6(5) . 1_655
B1 O10 B5 122.1(7) . .
B1 O10 Tl1 98.1(6) . .
B5 O10 Tl1 139.2(5) . .
B3 O11 B5 107.5(7) . 1_545
B3 O11 U1 139.1(6) . 1_545
B5 O11 U1 102.1(5) 1_545 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O7 1.759(6) .
U1 O4 1.768(6) .
U1 O11 2.392(7) 1_565
U1 O5 2.423(6) .
U1 O6 2.425(6) .
U1 O1 2.566(6) .
U1 O2 2.581(6) .
U1 O3 2.604(7) 1_545
U1 B5 3.075(10) .
U1 B3 3.108(10) .
U1 B4 3.116(9) .
Tl1 O9 2.721(6) 1_455
Tl1 O10 2.764(6) .
B1 O8 1.344(14) .
B1 O10 1.364(13) .
B1 O9 1.382(11) 1_565
B2 O1 1.349(11) 1_665
B2 O2 1.361(12) .
B2 O3 1.372(12) .
B3 O11 1.437(12) .
B3 O3 1.466(11) 1_545
B3 O9 1.479(12) .
B3 O6 1.499(13) .
B4 F1 1.421(11) .
B4 O6 1.454(12) 1_665
B4 O5 1.466(11) .
B4 O2 1.507(12) .
B5 O5 1.445(12) 1_455
B5 O10 1.471(12) .
B5 O1 1.478(12) .
B5 O11 1.496(10) 1_565
O1 B2 1.349(11) 1_445
O3 B3 1.466(11) 1_565
O3 U1 2.604(7) 1_565
O5 B5 1.445(12) 1_655
O6 B4 1.454(12) 1_445
O9 B1 1.382(12) 1_545
O9 Tl1 2.721(6) 1_655
O11 B5 1.496(10) 1_545
O11 U1 2.392(7) 1_545
