#------------------------------------------------------------------------------
#$Date: 2018-08-10 04:16:40 +0300 (Fri, 10 Aug 2018) $
#$Revision: 209540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/11/8101199.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_8101199
loop_
_publ_author_name
'Müller, Ulrich'
'Noll, Andrea'
_publ_section_title
;
 Crystal structure of hexakis(acetonitrile)sodium hexachlorotantalate(V),
 [Na(NCCH₃)₆][TaCl₆]
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              191
_journal_page_last               192
_journal_paper_doi               10.1515/ncrs-2000-0194
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         '[Na (N C C H3)6]  [Ta Cl6]'
_chemical_formula_structural     '[Na (N C C H3)6]  [Ta Cl6]'
_chemical_formula_sum            'C12 H18 Cl6 N6 Na Ta'
_chemical_formula_weight         662.98
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   15.602(2)
_cell_length_b                   21.668(2)
_cell_length_c                   45.865(6)
_cell_measurement_temperature    173(2)
_cell_volume                     15505(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.694
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               8101199
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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 0.6250 0.1250 0.1250 0.0328(2) Uani 1 d S . .
Ta2 Ta 0.3750 -0.1250 0.038065(9) 0.0352(2) Uani 1 d S . .
Cl1 Cl 0.51896(12) 0.12579(11) 0.08880(4) 0.0481(5) Uani 1 d . . .
Cl2 Cl 0.6250 0.01692(12) 0.1250 0.0539(8) Uani 1 d S . .
Cl3 Cl 0.48202(12) -0.12131(10) 0.00265(4) 0.0505(5) Uani 1 d . . .
Cl4 Cl 0.38336(15) -0.23287(10) 0.03830(5) 0.0538(6) Uani 1 d . . .
Cl5 Cl 0.47913(14) -0.11959(12) 0.07474(5) 0.0619(6) Uani 1 d . . .
Na1 Na 0.1250 0.1250 0.1250 0.0354(13) Uani 1 d S . .
N1 N 0.1250 0.0099(5) 0.1250 0.053(3) Uani 1 d S . .
C11 C 0.1250 -0.0394(8) 0.1250 0.107(7) Uani 1 d S . .
C12 C 0.1250 -0.1076(8) 0.1250 0.32(3) Uani 1 d S . .
H12A H 0.0738 -0.1224 0.1343 0.473 Uiso 0.50 calc PR . .
H12B H 0.1742 -0.1224 0.1354 0.473 Uiso 0.50 calc PR . .
H12C H 0.1270 -0.1224 0.1053 0.473 Uiso 0.50 calc PR . .
N2 N 0.2350(4) 0.1271(3) 0.08482(15) 0.0492(17) Uani 1 d . . .
C21 C 0.2765(5) 0.1351(4) 0.06516(17) 0.0390(19) Uani 1 d . . .
C22 C 0.3294(6) 0.1470(4) 0.03963(17) 0.052(2) Uani 1 d . . .
H22A H 0.3162 0.1174 0.0247 0.078 Uiso 1 calc R . .
H22B H 0.3888 0.1437 0.0448 0.078 Uiso 1 calc R . .
H22C H 0.3179 0.1879 0.0325 0.078 Uiso 1 calc R . .
Na2 Na 0.3750 0.3750 0.04195(8) 0.0398(11) Uani 1 d S . .
N3 N 0.3545(6) 0.2992(4) 0.00211(19) 0.074(2) Uani 1 d . . .
C31 C 0.3601(6) 0.2715(4) -0.0187(2) 0.050(2) Uani 1 d . . .
C32 C 0.3670(6) 0.2376(5) -0.04531(17) 0.062(3) Uani 1 d . . .
H32A H 0.3190 0.2471 -0.0576 0.093 Uiso 1 calc R . .
H32B H 0.3675 0.1942 -0.0411 0.093 Uiso 1 calc R . .
H32C H 0.4192 0.2488 -0.0551 0.093 Uiso 1 calc R . .
N4 N 0.4011(6) 0.4526(4) 0.08097(18) 0.075(3) Uani 1 d . . .
C41 C 0.3933(6) 0.4781(4) 0.1023(2) 0.050(2) Uani 1 d . . .
C42 C 0.3848(6) 0.5114(5) 0.12946(17) 0.057(3) Uani 1 d . . .
H42A H 0.4373 0.5084 0.1403 0.086 Uiso 1 calc R . .
H42B H 0.3388 0.4940 0.1407 0.086 Uiso 1 calc R . .
H42C H 0.3727 0.5540 0.1254 0.086 Uiso 1 calc R . .
N5 N 0.5256(6) 0.3366(4) 0.0409(2) 0.085(3) Uani 1 d . . .
C51 C 0.5741(6) 0.2990(4) 0.04148(19) 0.052(2) Uani 1 d . . .
C52 C 0.6342(5) 0.2483(4) 0.04268(17) 0.054(3) Uani 1 d . . .
H52A H 0.6716 0.2535 0.0591 0.081 Uiso 1 calc R . .
H52B H 0.6676 0.2475 0.0251 0.081 Uiso 1 calc R . .
H52C H 0.6035 0.2101 0.0446 0.081 Uiso 1 calc R . .
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 Cl2 2.342(3) . ?
Ta1 Cl1 2.344(2) . ?
Ta2 Cl3 2.331(2) . ?
Ta2 Cl4 2.341(2) . ?
Ta2 Cl5 2.342(2) . ?
Na1 N1 2.494(10) . ?
N1 C11 1.067(16) . ?
C11 C12 1.48(2) . ?
Na1 N2 2.518(7) . ?
N2 C21 1.124(9) . ?
C21 C22 1.455(11) . ?
Na2 N3 2.478(9) . ?
N3 C31 1.131(10) . ?
C31 C32 1.427(12) . ?
Na2 N4 2.489(8) . ?
N4 C41 1.131(10) . ?
C41 C42 1.445(12) . ?
Na2 N5 2.493(9) . ?
N5 C51 1.112(11) . ?
C51 C52 1.446(13) . ?
