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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/13/2101375.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_2101375
loop_
_publ_author_name
'Tazi, M.'
'Meinnel, J.'
'Sanquer, M.'
'Nusimovici, M.'
'Tonnard, F.'
'Carrie, R.'
_publ_section_title
;
 Structure of 1,3,5-trichloro-2,4,6-trimethylbenzene at 150 and 297 K,
 molecular motion and reorientation
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              838
_journal_page_last               847
_journal_paper_doi               10.1107/S0108768194014394
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C9 H9 Cl3'
_chemical_formula_weight         223.53
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                59.74(3)
_cell_angle_beta                 66.51(5)
_cell_angle_gamma                73.06(4)
_cell_formula_units_Z            2
_cell_length_a                   7.738(6)
_cell_length_b                   8.842(4)
_cell_length_c                   8.880(3)
_cell_volume                     478.1(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.9025
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             228
_cod_data_source_file            pa0298.cif
_cod_data_source_block           pa0298b
_cod_original_cell_volume        478.1
_cod_database_code               2101375
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 .2624(4) -.1099(3) -.0704(3) ?
C2 .2601(4) -.1841(3) .1112(3) ?
C3 .2473(4) -.0643(4) .1741(3) ?
C4 .2357(4) .1161(3) .0710(3) ?
C5 .2417(4) .1773(3) -.1091(4) ?
C6 .2553(4) .0698(4) -.1861(3) ?
Cl1 .28010(10) -.25320(10) -.15770(10) ?
Cl3 .24100(10) -.14860(10) .40140(10) ?
Cl5 .23190(10) .40400(10) -.24830(10) ?
C22 .2699(5) -.3786(4) .2296(4) ?
C44 .2227(5) .2400(4) .1464(4) ?
C66 .2586(5) .1423(4) -.3815(4) ?
H2a .316(4) -.414(3) .319(3) 4
H2b .190(4) -.421(3) .277(4) 4
H2c .353(4) -.438(3) .167(3) 4
H4a .167(4) .333(4) .099(4) 4
H4b .130(4) .235(3) .228(4) 4
H4c .335(4) .253(3) .154(4) 4
H6a .357(4) .202(3) -.462(4) 4
H6b .190(4) .230(4) -.414(4) 4
H6c .332(4) .088(4) -.419(4) 4
