#------------------------------------------------------------------------------
#$Date: 2016-02-18 13:25:00 +0100 (jue 18 de feb de 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/30/8103049.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_8103049
loop_
_publ_author_name
'Marija Borna'
'Jens Hunger'
'Rüdiger Kniep'
_publ_section_title
;
 Crystal structure of monoterbium trithioborate, Tb[BS3]
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              225
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'B S3 Tb'
_chemical_formula_sum            'B S3 Tb'
_chemical_formula_weight         265.92
_chemical_name_systematic
; 
Monoterbium trithioborate, Tb[BS₃]
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           'GSAS software package '
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.2053(9)
_cell_length_b                   6.0784(9)
_cell_length_c                   8.7194(12)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    298
_cell_measurement_theta_max      42.457
_cell_measurement_theta_min      1.500
_cell_volume                     381.88(9)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE StadiP-MP diffractometer'
_diffrn_radiation_monochromator  'curved germanium (111)'
_diffrn_radiation_polarisn_ratio 0.511
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    104.55
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =    -0.51718E-04
Correction is refined.
;
_exptl_crystal_density_diffrn    4.63
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             472
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  yellow
_pd_char_particle_morphology     'size < 0.040mm'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        109.98
_pd_meas_2theta_range_min        10.0
_pd_meas_number_of_points        5000
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        109.98
_pd_proc_2theta_range_min        10.0
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 22 terms.
 Shifted Chebyshev function of 1st kind
      1:    8468.23     2:   -5196.90     3:    2894.16     4:   -1089.14    
      5:    115.322     6:    441.578     7:   -500.871     8:    334.269    
      9:   -204.338    10:    54.7125    11:    79.0960    12:   -113.926    
     13:    111.589    14:   -86.8243    15:    43.5550    16:   -14.7016    
     17:   -1.03751    18:    38.0429    19:   -53.5542    20:    35.6237    
     21:   -19.0192    22:    7.46218    
;
_pd_proc_ls_peak_cutoff          0.00001
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). 
J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat 
(1994).  J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0001 
 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0104
_pd_proc_ls_prof_wR_expected     0.0112
_pd_proc_ls_prof_wR_factor       0.0136
_pd_proc_number_of_points        5000
_pd_spec_mounting                capillary
_pd_spec_mount_mode              transmission
_refine_ls_goodness_of_fit_all   1.20
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     19
_refine_ls_number_restraints     4
_refine_ls_R_Fsqd_factor         0.0428
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.00
_refine_ls_weighting_scheme      calc
_reflns_d_resolution_high        0.942
_reflns_d_resolution_low         4.983
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_total             257
_cod_data_source_file            710042.cff
_cod_data_source_block           TbBS3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (38 times).

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        381.88(10)
_cod_database_code               8103049
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z+1/2
3 +x+1/2,-y+1/2,+z
4 -x,-y,+z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Tb TB1 0.11887(9) 0.4423(1) 0.2228(7) 1.0 Uiso 0.0137(2) 4
S S1 0.5072(3) 0.3782(4) 0.7108(4) 1.0 Uiso 0.0123(5) 4
S S2 0.2051(5) 0.6448(6) 0.5169(3) 1.0 Uiso 0.0123(5) 4
S S3 0.3211(6) 0.1641(5) 0.4137(3) 1.0 Uiso 0.0123(5) 4
B B1 0.3478(7) 0.3972(8) 0.5467(4) 1.0 Uiso 0.0123(5) 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Tb 4.0 0.000 0.000 International_Tables_Vol_C
S 12.0 0.000 0.000 International_Tables_Vol_C
B 4.0 0.000 0.000 International_Tables_Vol_C
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Tb1 S1 86.81(5) 2_554 . 4_664 n
S1 Tb1 S2 72.70(14) 2_554 . 1_555 n
S1 Tb1 S2 136.1(3) 2_554 . 2_544 n
S1 Tb1 S2 83.80(13) 2_554 . 4_564 n
S1 Tb1 S3 139.99(24) 2_554 . 1_555 n
S1 Tb1 S3 66.08(14) 2_554 . 2_554 n
S1 Tb1 S3 89.55(12) 2_554 . 3_455 n
S1 Tb1 S2 71.07(13) 4_664 . 1_555 n
S1 Tb1 S2 78.62(13) 4_664 . 2_544 n
S1 Tb1 S2 140.1(3) 4_664 . 4_564 n
S1 Tb1 S3 76.38(12) 4_664 . 1_555 n
S1 Tb1 S3 70.76(14) 4_664 . 2_554 n
S1 Tb1 S3 145.1(3) 4_664 . 3_455 n
S2 Tb1 S2 136.81(10) 1_555 . 2_544 n
S2 Tb1 S2 140.34(11) 1_555 . 4_564 n
S2 Tb1 S3 67.56(17) 1_555 . 1_555 n
S2 Tb1 S3 124.23(9) 1_555 . 2_554 n
S2 Tb1 S3 74.73(18) 1_555 . 3_455 n
S2 Tb1 S2 81.75(16) 2_544 . 4_564 n
S2 Tb1 S3 76.03(9) 2_544 . 1_555 n
S2 Tb1 S3 70.07(17) 2_544 . 2_554 n
S2 Tb1 S3 124.87(10) 2_544 . 3_455 n
S2 Tb1 S3 131.27(11) 4_564 . 1_555 n
S2 Tb1 S3 69.99(16) 4_564 . 2_554 n
S2 Tb1 S3 73.58(9) 4_564 . 3_455 n
S3 Tb1 S3 136.37(11) 1_555 . 2_554 n
S3 Tb1 S3 84.54(17) 1_555 . 3_455 n
S3 Tb1 S3 137.71(12) 2_554 . 3_455 n
Tb1 S1 Tb1 130.79(10) 2_545 . 4_665 n
Tb1 S2 Tb1 156.82(21) 1_555 . 2_555 n
Tb1 S2 Tb1 106.70(12) 1_555 . 4_565 n
Tb1 S2 Tb1 94.66(20) 2_555 . 4_565 n
Tb1 S3 Tb1 150.75(21) 1_555 . 2_545 n
Tb1 S3 Tb1 100.73(22) 1_555 . 3_555 n
Tb1 S3 Tb1 108.44(13) 2_545 . 3_555 n
S1 B1 S2 120.6(3) 1_555 . 1_555 n
S1 B1 S3 120.5(3) 1_555 . 1_555 n
S2 B1 S3 118.8(3) 1_555 . 1_555 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 S1 3.547(3) . 2_544 n
Tb1 S1 2.801(3) . 2_554 n
Tb1 S1 2.907(2) . 4_664 n
Tb1 S2 2.911(7) . 1_555 n
Tb1 S2 2.845(6) . 2_544 n
Tb1 S2 2.991(5) . 4_564 n
Tb1 S3 2.783(5) . 1_555 n
Tb1 S3 3.044(7) . 2_554 n
Tb1 S3 2.790(5) . 3_455 n
S1 Tb1 2.801(3) . 2_545 n
S1 Tb1 3.547(3) . 2_555 n
S1 Tb1 2.907(2) . 4_665 n
S1 B1 1.837(5) . 1_555 n
S2 Tb1 2.911(7) . 1_555 n
S2 Tb1 2.845(5) . 2_555 n
S2 Tb1 2.991(5) . 4_565 n
S2 B1 1.837(5) . 1_555 n
S3 Tb1 2.783(5) . 1_555 n
S3 Tb1 3.044(7) . 2_545 n
S3 Tb1 2.790(5) . 3_555 n
S3 B1 1.840(5) . 1_555 n
B1 S1 1.837(5) . 1_555 n
B1 S2 1.840(6) . 1_555 n
B1 S3 1.840(5) . 1_555 n
