#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/43/2104391.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2104391
loop_
_publ_author_name
'McMillen, Colin D.'
'Hu, Jia'
'VanDerveer, Donald'
'Kolis, Joseph W.'
_publ_section_title
;
 Trigonal structures of ABe₂BO₃F₂ (A = Rb, Cs, Tl)
 crystals
;
_journal_coeditor_code           BP5022
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              445
_journal_page_last               449
_journal_paper_doi               10.1107/S0108768109024161
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'B Be2 F2 O3 Tl'
_chemical_formula_weight         319.20
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   4.4387(6)
_cell_length_b                   4.4387(6)
_cell_length_c                   19.942(4)
_cell_measurement_reflns_used    808
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0212
_cell_measurement_theta_min      3.0631
_cell_volume                     340.26(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 1999)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 1999)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC8S'
_diffrn_measurement_method       'ω scans'
_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  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            990
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    35.544
_exptl_absorpt_correction_T_max  0.2413
_exptl_absorpt_correction_T_min  0.0201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB, CrystalClear'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate fragment'
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.649
_refine_diff_density_min         -1.719
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(9)
_refine_ls_extinction_coef       0.013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0349
_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)+(0.0626P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                162
_reflns_number_total             163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bp5022.cif
_cod_data_source_block           cdm1031r32
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        340.27(9)
_cod_original_sg_symbol_H-M      R32
_cod_database_code               2104391
_cod_database_fobs_code          2104391
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tl Tl1 0.0000 0.0000 0.0000 0.0294(8) Uani d S 1 . .
F F1 0.3333 -0.3333 -0.0626(6) 0.028(2) Uani d S 1 . .
B B1 -0.3333 0.3333 -0.1667 0.014(5) Uani d S 1 . .
O O1 0.358(2) 0.025(2) -0.1667 0.015(2) Uani d S 1 . .
Be Be1 0.3333 -0.3333 -0.1401(11) 0.013(3) Uani d S 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Tl1 0.0263(8) 0.0263(8) 0.0357(9) 0.0131(4) 0.000 0.000
F1 0.030(3) 0.030(3) 0.024(5) 0.0152(16) 0.000 0.000
B1 0.002(6) 0.002(6) 0.038(15) 0.001(3) 0.000 0.000
O1 0.003(4) 0.003(4) 0.035(7) -0.001(5) -0.002(2) 0.002(2)
Be1 0.006(4) 0.006(4) 0.027(11) 0.003(2) 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Be Be 0.0005 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F1 Tl1 F1 . 4 180.0(5) ?
F1 Tl1 F1 . 1_455 102.2(3) ?
F1 Tl1 F1 4 1_455 77.8(3) ?
F1 Tl1 F1 . 4_655 77.8(3) ?
F1 Tl1 F1 4 4_655 102.2(3) ?
F1 Tl1 F1 1_455 4_655 180.0(5) ?
F1 Tl1 F1 . 1_565 102.2(3) ?
F1 Tl1 F1 4 1_565 77.8(3) ?
F1 Tl1 F1 1_455 1_565 102.2(3) ?
F1 Tl1 F1 4_655 1_565 77.8(3) ?
F1 Tl1 F1 . 4_545 77.8(3) ?
F1 Tl1 F1 4 4_545 102.2(3) ?
F1 Tl1 F1 1_455 4_545 77.8(3) ?
F1 Tl1 F1 4_655 4_545 102.2(3) ?
F1 Tl1 F1 1_565 4_545 180.0(5) ?
Be1 F1 Tl1 . . 116.0(2) ?
Be1 F1 Tl1 . 1_655 116.0(2) ?
Tl1 F1 Tl1 . 1_655 102.2(3) ?
Be1 F1 Tl1 . 1_545 116.0(2) ?
Tl1 F1 Tl1 . 1_545 102.2(3) ?
Tl1 F1 Tl1 1_655 1_545 102.2(3) ?
O1 B1 O1 2 1_455 120.000(2) ?
O1 B1 O1 2 3_565 120.000(6) ?
O1 B1 O1 1_455 3_565 120.0000(10) ?
B1 O1 Be1 1_655 16_544 121.5(4) ?
B1 O1 Be1 1_655 . 121.5(4) ?
Be1 O1 Be1 16_544 . 117.0(7) ?
F1 Be1 O1 . 2_545 109.0(7) ?
F1 Be1 O1 . . 109.0(7) ?
O1 Be1 O1 2_545 . 109.9(7) ?
F1 Be1 O1 . 3_655 109.0(7) ?
O1 Be1 O1 2_545 3_655 109.9(7) ?
O1 Be1 O1 . 3_655 109.9(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Tl1 F1 . 2.851(6) ?
Tl1 F1 4 2.851(6) ?
Tl1 F1 1_455 2.851(6) ?
Tl1 F1 4_655 2.851(6) ?
Tl1 F1 1_565 2.851(6) ?
Tl1 F1 4_545 2.851(6) ?
F1 Be1 . 1.55(2) ?
F1 Tl1 1_655 2.851(6) ?
F1 Tl1 1_545 2.851(6) ?
B1 O1 2 1.369(11) ?
B1 O1 1_455 1.369(11) ?
B1 O1 3_565 1.369(11) ?
O1 B1 1_655 1.369(11) ?
O1 Be1 16_544 1.626(9) ?
O1 Be1 . 1.626(9) ?
Be1 O1 2_545 1.626(9) ?
Be1 O1 3_655 1.626(9) ?
