#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/60/2006096.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_2006096
loop_
_publ_author_name
'Largeau, Eric'
'El-Ghozzi, Malika'
'Métin, Jacques'
'Avignant, Daniel'
_publ_section_title
;
 β-BaTbF₆
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              530
_journal_page_last               532
_journal_paper_doi               10.1107/S0108270196014527
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'Ba F6 Tb'
_chemical_formula_weight         410.25
_space_group_IT_number           67
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2'
_symmetry_space_group_name_H-M   'C m m a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7610(10)
_cell_length_b                   11.513(3)
_cell_length_c                   5.5234(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      19
_cell_measurement_theta_min      6
_cell_volume                     493.53(16)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            888
_diffrn_reflns_theta_max         40
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    22.75
_exptl_absorpt_correction_T_max  0.321
_exptl_absorpt_correction_T_min  0.211
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.523
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         '2.358 e \%A^-3^ (close to Tb)'
_refine_diff_density_min         '-2.797 e \%A^-3^ (close to Tb)'
_refine_ls_extinction_coef       'g = 6.6(2) x 10^-7^'
_refine_ls_extinction_method
'|Fc| = |Fₒ|(1 + gIc) (Stout & Jensen, 1968)'
_refine_ls_goodness_of_fit_obs   1.615
_refine_ls_number_parameters     24
_refine_ls_number_reflns         769
_refine_ls_R_factor_obs          .026
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
w = 1.0 for F~o~<0.8F~o~(max),
w = [0.8F~o~(max)/F~o~]^-2^ for F~o~>=0.8F~o~(max)
;
_refine_ls_wR_factor_obs         .030
_reflns_number_observed          779
_reflns_number_total             888
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            br1157.cif
_cod_data_source_block           global
_cod_original_cell_volume        493.57(17)
_cod_original_formula_sum        'Ba Tb F6'
_cod_database_code               2006096
_cod_database_fobs_code          2006096
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y,-z
-x,y,z
1/2-x,y,-z
1/2+x,-y,z
1/2-x,-y,z
1/2+x,y,-z
1/2+x,1/2+y,z
1/2-x,1/2-y,-z
1/2+x,1/2-y,-z
1/2-x,1/2+y,z
-x,1/2+y,-z
x,1/2-y,z
-x,1/2-y,z
x,1/2+y,-z
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
Ba .00740(10) .00990(10) .00950(10) 0 0 0
Tb .00365(9) .00710(10) .00690(10) 0 0 0
F(1) .0080(10) .021(2) .020(2) 0 0 .0090(10)
F(2) .0130(10) .0230(10) .0250(10) .0030(10) -.0030(10) .0110(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba 0 .25 .44358(9) .00895(6)
Tb .25 0 0 .00589(5)
F(1) 0 .4300(4) .1557(8) .0162(7)
F(2) .3060(4) .3719(3) .2541(6) .0205(5)
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
F(1) Ba F(1) . 14_555 105.00(10) no
F(1) Ba F(2) . . 53.60(6) no
F(1) Ba F(2) . 10_556 143.48(7) no
F(1) Ba F(1) . 14_555 99.30(8) no
F(1) Ba F(1) . 5_556 87.9(2) no
F(2) Ba F(2) . 10_556 91.05(9) no
F(2) Ba F(2) . 4_555 107.20(8) no
F(2) Ba F(2) . 11_456 158.85(9) no
F(2) Ba F(2) . 5_556 60.94(9) no
F(2) Ba F(2) . 14_555 56.82(9) no
F(2) Ba F(2) . 8_456 115.38(9) no
F(2) Ba F(2) . 15_555 138.45(9) no
F(2) Ba F(2) 10_556 11_455 69.20(10) no
F(2) Ba F(2) 10_556 5_556 64.00(10) no
F(2) Ba F(2) 10_556 8_456 102.00(10) no
F(1) Tb F(1) 10_554 9_545 62.50(10) no
F(1) Tb F(1) 13_544 9_545 138.40(10) no
F(1) Tb F(1) 14_555 9_545 135.50(10) no
F(1) Tb F(2) 9_545 10_554 133.30(10) no
F(1) Tb F(2) 9_545 12_545 70.80(10) no
F(1) Tb F(2) 9_545 14_555 79.50(10) no
F(1) Tb F(2) 9_545 16_544 80.00(10) no
F(2) Tb F(2) 10_554 12_545 155.90(10) no
F(2) Tb F(2) 10_554 14_555 89.80(10) no
F(2) Tb F(2) 10_554 16_544 95.30(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ba Ba . 8_556 3.93040(10) yes
Ba Tb . . 4.2489(3) yes
Ba F(1) . . 2.613(4) yes
Ba F(2) . 5_556 2.651(4) yes
Ba F(2) . . 2.951(3) yes
Tb Tb . 2_555 3.88070(10) yes
Tb F(1) . 1. 2.271(2) yes
Tb F(2) . 10_555 2.081(3) yes
F(1) F(1) . 2_565 2.356(7) yes
F(1) F(2) . . 2.527(3) yes
F(1) F(2) . 5_555 2.800(5) yes
F(1) F(2) . 7_565 2.786(5) yes
