#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/12/8101222.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_8101222
loop_
_publ_author_name
'Rabe, Susanne'
'Müller, Ulrich'
_publ_section_title
;
Crystal structure of tantalum pentachloride, (TaCl₅)₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1
_journal_page_last               2
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         (TaCl~5~)~2~
_chemical_formula_structural     '(Ta Cl5)2'
_chemical_formula_sum            'Cl10 Ta2'
_chemical_formula_weight         716.37
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.62(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   18.278(3)
_cell_length_b                   17.766(5)
_cell_length_c                   5.850(1)
_cell_measurement_temperature    193(2)
_cell_volume                     1899.5(7)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    3.758
_refine_diff_density_rms         0.618
_refine_ls_R_factor_obs          0.0610
_refine_ls_wR_factor_obs         0.1699
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               8101222
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'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.0000 0.11061(5) 0.0000 0.0110(4) Uani 1 d S . .
Ta2 Ta 0.33335(3) 0.11067(3) 0.52283(10) 0.0111(4) Uani 1 d . . .
Cl1 Cl 0.0520(3) 0.0000 0.2250(8) 0.0123(10) Uani 1 d S . .
Cl2 Cl 0.0560(2) 0.1915(2) 0.2408(7) 0.0229(9) Uani 1 d . . .
Cl3 Cl 0.1021(2) 0.0974(2) -0.2265(7) 0.0222(9) Uani 1 d . . .
Cl4 Cl 0.2806(3) 0.0000 0.7446(8) 0.0131(10) Uani 1 d S . .
Cl5 Cl 0.2774(2) 0.1913(2) 0.7611(7) 0.0215(9) Uani 1 d . . .
Cl6 Cl 0.2316(2) 0.0976(2) 0.2893(7) 0.0193(9) Uani 1 d . . .
Cl7 Cl 0.3858(3) 0.0000 0.3014(8) 0.0136(10) Uani 1 d S . .
Cl8 Cl 0.3891(2) 0.1911(2) 0.2845(7) 0.0217(9) Uani 1 d . . .
Cl9 Cl 0.4349(2) 0.0981(2) 0.7560(7) 0.0195(9) Uani 1 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
Ta1 Cl1 2.543(3) . ?
Ta1 Cl2 2.251(4) . ?
Ta1 Cl3 2.312(4) . ?
Ta2 Cl4 2.551(3) . ?
Ta2 Cl5 2.252(4) . ?
Ta2 Cl6 2.308(4) . ?
Ta2 Cl7 2.547(3) . ?
Ta2 Cl8 2.248(4) . ?
Ta2 Cl9 2.302(4) . ?
