#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/08/8100800.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_8100800
loop_
_publ_author_name
'Mattausch, Hansjürgen'
'Oeckler, Oliver'
'Simon, Arndt'
_publ_section_title
;
Crystal structure of pentaterbium nonabromide monoethanide, Tb₅Br₉C₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              458
_journal_page_last               458
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C4 Br18 Tb10'
_chemical_formula_sum            'C2 Br9 Tb5'
_chemical_formula_weight         3075.62
_chemical_name_common            Pentaterbium-Nonabromide-Monoethanide
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 120.675(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7562(7)
_cell_length_b                   16.4254(9)
_cell_length_c                   13.3043(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1833.7(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    5.570
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Tb5 Br9 C2'
_cod_database_code               8100800
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.66381(4) 0.54595(2) 0.03897(3) 0.02603(7) Uani 1 4 e d . . .
Tb2 Tb 0.86682(4) 0.442570(19) 0.31457(3) 0.02542(7) Uani 1 4 e d . . .
Tb3 Tb 0.50878(4) 0.336364(19) 0.22312(3) 0.02604(7) Uani 1 4 e d . . .
Tb4 Tb 0.49985(4) 0.555757(19) 0.26342(3) 0.02622(7) Uani 1 4 e d . . .
Tb5 Tb 0.72302(4) 0.313930(19) 0.05520(3) 0.02619(7) Uani 1 4 e d . . .
Br1 Br 0.20950(10) 0.32237(6) 0.03188(7) 0.03676(16) Uani 1 4 e d . . .
Br2 Br 0.81629(9) 0.55864(6) 0.46036(7) 0.03656(16) Uani 1 4 e d . . .
Br3 Br 0.40441(11) 0.43008(5) 0.35177(8) 0.03720(16) Uani 1 4 e d . . .
Br4 Br 0.01882(10) 0.31886(6) 0.25562(8) 0.03727(16) Uani 1 4 e d . . .
Br5 Br 0.60311(12) 0.19159(5) 0.14271(8) 0.03876(18) Uani 1 4 e d . . .
Br6 Br 0.80785(10) 0.31666(6) 0.43966(7) 0.03738(17) Uani 1 4 e d . . .
Br7 Br 0.58572(9) 0.69645(4) 0.16756(6) 0.02934(13) Uani 1 4 e d . . .
Br8 Br 0.18801(8) 0.56488(5) 0.05626(6) 0.02969(13) Uani 1 4 e d . . .
Br9 Br 0.97751(9) 0.56720(5) 0.23899(7) 0.03642(16) Uani 1 4 e d . . .
C1 C 0.6296(8) 0.4113(4) 0.1201(6) 0.0259(11) Uani 1 4 e d . . .
C2 C 0.5742(8) 0.4695(4) 0.1725(6) 0.0252(10) Uani 1 4 e d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 C1 2.556(7) . ?
Tb1 C2 2.589(6) 3_665 ?
Tb1 C1 2.642(6) 3_665 ?
Tb1 C2 2.661(7) . ?
Tb1 Br9 2.8740(8) . ?
Tb1 Br1 2.8780(9) 3_665 ?
Tb1 Br8 2.9796(9) 3_665 ?
Tb1 Tb1 3.1921(7) 3_665 ?
Tb1 Br7 3.3088(8) . ?
Tb1 Tb3 3.5692(5) 3_665 ?
Tb1 Tb2 3.5835(5) . ?
Tb1 Tb5 3.8441(5) . ?
Tb2 C1 2.491(6) . ?
Tb2 C2 2.533(6) . ?
Tb2 Br9 2.7342(9) . ?
Tb2 Br4 2.8513(9) 1_655 ?
Tb2 Br6 2.8904(9) . ?
Tb2 Br2 2.9352(9) . ?
Tb2 Br2 3.0131(8) 3_766 ?
Tb2 Tb3 3.5198(5) . ?
Tb2 Tb5 3.6607(5) . ?
Tb2 Tb4 3.7752(5) . ?
Tb3 C2 2.467(7) . ?
Tb3 C1 2.536(7) . ?
Tb3 Br1 2.7334(9) . ?
Tb3 Br3 2.8485(10) . ?
Tb3 Br6 2.8881(9) . ?
Tb3 Br5 2.9412(9) . ?
Tb3 Br7 3.1008(8) 2_645 ?
Tb3 Tb1 3.5692(5) 3_665 ?
Tb3 Tb4 3.6509(5) . ?
Tb3 Tb5 3.7762(5) . ?
Tb4 C2 2.212(7) . ?
Tb4 Br3 2.7617(9) . ?
Tb4 Br2 2.8539(8) . ?
Tb4 Br8 2.8842(8) . ?
Tb4 Br7 2.9597(8) . ?
Tb4 Br5 2.9709(9) 2_655 ?
Tb4 Tb1 3.8693(5) 3_665 ?
Tb5 C1 2.223(7) . ?
Tb5 Br4 2.7556(9) 1_655 ?
Tb5 Br5 2.8552(9) . ?
Tb5 Br8 2.8685(8) 3_665 ?
Tb5 Br7 2.9626(8) 3_665 ?
Tb5 Br6 2.9912(9) 4_565 ?
Br1 Tb1 2.8780(9) 3_665 ?
Br2 Tb2 3.0131(8) 3_766 ?
Br4 Tb5 2.7556(9) 1_455 ?
Br4 Tb2 2.8513(9) 1_455 ?
Br5 Tb4 2.9709(9) 2_645 ?
Br6 Tb5 2.9912(9) 4_566 ?
Br7 Tb5 2.9626(8) 3_665 ?
Br7 Tb3 3.1008(8) 2_655 ?
Br8 Tb5 2.8685(8) 3_665 ?
Br8 Tb1 2.9796(9) 3_665 ?
C1 C2 1.440(10) . ?
C1 Tb1 2.642(6) 3_665 ?
C2 Tb1 2.589(6) 3_665 ?
