#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/64/2006461.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_2006461
loop_
_publ_author_name
'Gaumet, Vincent'
'Avignant, Daniel'
_publ_section_title
;
 Caesium Pentafluoroterbate, CsTbF₅
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1176
_journal_page_last               1178
_journal_paper_doi               10.1107/S0108270197005556
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'Cs F5 Tb'
_chemical_formula_weight         386.82
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.0670(10)
_cell_length_b                   8.163(2)
_cell_length_c                   8.161(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      6
_cell_volume                     937.1(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'CAD-4 Structure Determination Package (Frenz, 1982)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  'CAD-4 Structure Determination Package'
_computing_structure_solution    'CAD-4 Structure Determination Package'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1641
_diffrn_reflns_theta_max         40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    22.87
_exptl_absorpt_correction_T_max  0.9960
_exptl_absorpt_correction_T_min  0.5294
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         '2.274 e \%A^-3^ (near Tb)'
_refine_diff_density_min         '-2.596 e \%A^-3^ (near Cs)'
_refine_ls_extinction_coef       4.0e-7(1)
_refine_ls_extinction_method     '|Fc| = |Fₒ|(1 + gIc)'
_refine_ls_goodness_of_fit_obs   1.339
_refine_ls_number_parameters     39
_refine_ls_number_reflns         1094
_refine_ls_R_factor_obs          .026
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[σ²(F) + (0.02F)² + 1] (Killean & Lawrence, 1969)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .028
_reflns_number_observed          1094
_reflns_number_total             1641
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            br1167.cif
_cod_data_source_block           CsTbF5
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_formula_sum        'Cs Tb F5'
_cod_database_code               2006461
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
x,1/2-y,1/2+z
-x,1/2-y,1/2+z
-x,-y,-z
x,-y,-z
-x,1/2+y,1/2-z
x,1/2+y,1/2-z
1/2+x,1/2+y,z
1/2-x,1/2+y,z
1/2+x,-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,-z
1/2+x,1/2-y,-z
1/2-x,y,1/2-z
1/2+x,y,1/2-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
Cs .0174(2) .0231(2) .0237(2) 0 0 -.0030(2)
Tb .01076(8) .00559(7) .00518(7) 0 0 .00014(9)
F(1) .038(3) .015(2) .0080(10) 0 0 .0020(10)
F(2) .031(2) .0090(10) .0100(10) 0 0 .0010(10)
F(3) .0120(10) .018(2) .017(2) 0 0 .006(2)
F(4) .0160(10) .0230(10) .0220(10) -.0040(10) .0050(10) .0020(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cs .20754(4) 0 0 .02140(10)
Tb 0 .16291(3) .33741(3) .00720(10)
F(1) 0 .2081(6) .0650(6) .0203(12)
F(2) 0 .4355(5) .2923(5) .0167(8)
F(3) .0846(3) 0 .5 .0157(10)
F(4) .1408(2) .2120(4) .2890(4) .0203(6)
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F(1) Tb F(1) 1_555 1_555 3_555 141.0(2) no
F(1) Tb F(2) 1_555 1_555 1_555 71.2(2) no
F(1) Tb F(2) 1_555 1_555 7_545 69.8(2) no
F(1) Tb F(3) 1_555 1_555 1_555 133.40(10) no
F(1) Tb F(3) 1_555 1_555 2_555 133.40(10) no
F(1) Tb F(4) 1_555 1_555 1_555 77.20(10) no
F(1) Tb F(4) 1_555 1_555 2_555 77.20(10) no
F(1) Tb F(2) 3_555 1_555 1_555 69.9(2) no
F(1) Tb F(2) 3_555 1_555 7_545 149.2(2) no
F(1) Tb F(3) 3_555 1_555 1_555 77.00(10) no
F(1) Tb F(3) 3_555 1_555 2_555 77.00(10) no
F(1) Tb F(4) 3_555 1_555 1_555 94.10(10) no
F(1) Tb F(4) 3_555 1_555 2_555 94.10(10) no
F(2) Tb F(2) 1_555 1_555 7_545 140.9(2) no
F(2) Tb F(3) 1_555 1_555 1_555 133.40(10) no
F(2) Tb F(3) 1_555 1_555 2_555 133.40(10) no
F(2) Tb F(4) 1_555 1_555 1_555 77.10(10) no
F(2) Tb F(4) 1_555 1_555 2_555 77.10(10) no
F(2) Tb F(3) 7_545 1_555 1_555 77.10(10) no
F(2) Tb F(3) 7_545 1_555 2_555 77.10(10) no
F(2) Tb F(4) 7_545 1_555 1_555 94.10(10) no
F(2) Tb F(4) 7_545 1_555 2_555 94.10(10) no
F(3) Tb F(3) 1_555 1_555 2_555 64.70(10) no
F(3) Tb F(4) 1_555 1_555 1_555 73.50(10) no
F(3) Tb F(4) 1_555 1_555 2_555 138.20(10) no
F(3) Tb F(4) 2_555 1_555 1_555 138.20(10) no
F(3) Tb F(4) 2_555 1_555 2_555 73.50(10) no
F(4) Tb F(4) 1_555 1_555 2_555 148.30(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
Cs Cs 1_555 10_555 4.2528(2) yes
Cs Cs 1_555 15_555 4.2517(2) yes
Cs Tb 1_555 1_555 4.2276(4) yes
Cs Tb 1_555 3_554 4.2255(4) yes
Tb Tb 1_555 6_556 3.7572(5) yes
Tb F(1) 1_555 1_555 2.254(5) yes
Tb F(1) 1_555 3_555 2.135(5) yes
Tb F(2) 1_555 1_555 2.255(4) yes
Tb F(2) 1_555 7_545 2.137(4) yes
Tb F(3) 1_555 1_555 2.224(2) yes
Tb F(3) 1_555 2_555 2.224(2) yes
Tb F(4) 1_555 1_555 2.059(3) yes
Tb F(4) 1_555 2_555 2.059(3) yes
Cs F(1) 1_555 1_555 3.419(3) yes
Cs F(1) 1_555 5_555 3.419(3) yes
Cs F(2) 1_555 3_554 3.417(2) yes
Cs F(2) 1_555 7_545 3.417(2) yes
Cs F(3) 1_555 12_554 2.924(4) yes
Cs F(4) 1_555 1_555 3.072(4) yes
Cs F(4) 1_555 6_555 3.072(4) yes
Cs F(4) 1_555 3_554 3.062(4) yes
Cs F(4) 1_555 12_554 3.242(4) yes
Cs F(4) 1_555 8_545 3.062(4) yes
Cs F(4) 1_555 15_555 3.242(4) yes
F(1) F(2) 1_555 1_555 2.624(6) yes
F(1) F(2) 1_555 3_554 2.515(6) yes
F(1) F(2) 1_555 7_545 2.512(6) yes
F(1) F(3) 1_555 3_554 2.715(5) yes
F(1) F(3) 1_555 4_554 2.715(5) yes
F(1) F(4) 1_555 1_555 2.696(5) yes
F(1) F(4) 1_555 2_555 2.696(5) yes
F(2) F(3) 1_555 3_554 2.717(4) yes
F(2) F(3) 1_555 4_554 2.717(4) yes
F(2) F(4) 1_555 1_555 2.693(5) yes
F(2) F(4) 1_555 2_555 2.693(5) yes
F(3) F(3) 1_555 2_555 2.379(6) yes
F(3) F(4) 1_555 1_555 2.566(4) yes
F(3) F(4) 1_555 6_556 2.566(4) yes
