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#$Date: 2022-09-28 17:08:17 +0200 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/02/2000232.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_2000232
loop_
_publ_author_name
'Kirschbaum, K.'
'Giolando, D. M.'
_publ_section_title
;
 Structure of trichloro(\h^5^-methylcyclopentadienyl)titanium(IV)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2216
_journal_page_last               2218
_journal_paper_doi               10.1107/S0108270191005061
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C6 H7 Cl3 Ti'
_chemical_formula_weight         233.38
_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                82.650(10)
_cell_angle_beta                 83.270(10)
_cell_angle_gamma                61.300(10)
_cell_formula_units_Z            2
_cell_length_a                   6.8620(10)
_cell_length_b                   6.923(2)
_cell_length_c                   11.215(2)
_cell_volume                     462.53(18)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.72
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_F_000             232
_cod_data_source_file            cr0327.cif
_cod_data_source_block           cr0327a
_cod_depositor_comments
;
 Marking atom 'C*' as a dummy atom.

 Antanas Vaitkus,
 2017-03-23

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-03-23
;
_cod_original_cell_volume        462(3)
_cod_original_formula_sum        'C6 H7 Cl3 Ti1'
_cod_database_code               2000232
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_calc_flag
Ti Ti .35273(7) .04280(7) .27021(4) d
Cl(1) Cl .63000(10) .12680(10) .25409(9) d
Cl(2) Cl .15990(10) .22720(10) .11044(7) d
Cl(3) Cl .1339(2) .2384(2) .42028(8) d
C(1) C .2559(5) -.2369(5) .3190(3) d
C(2) C .4163(6) -.2689(5) .3959(3) d
C(3) C .6080(5) -.3152(5) .3264(4) d
C(4) C .5710(5) -.3103(5) .2084(4) d
C(5) C .3505(4) -.2683(4) .2031(3) d
C(6) C .2419(7) -.2644(6) .0959(4) d
H(1) H .103(4) -.196(5) .345(3) d
H(2) H .408(5) -.254(6) .479(3) d
H(3) H .737(5) -.345(5) .354(3) d
H(4) H .636(4) -.314(5) .149(3) d
H(5) H .253(6) -.428(7) .086(4) d
H(6) H .277(7) -.218(8) .020(5) d
H(7) H .034(6) -.140(8) .120(4) d
C* . .4403 -.2799 .2906 dum
