#------------------------------------------------------------------------------
#$Date: 2018-08-26 22:57:45 +0300 (Sun, 26 Aug 2018) $
#$Revision: 210173 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/03/4300303.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_4300303
loop_
_publ_author_name
'Aucott, Stephen M.'
'Kilian, Petr'
'Milton, Heather L.'
'Robertson, Stuart D.'
'Slawin, Alexandra M. Z.'
'Woollins, J. Derek'
_publ_section_title
;
 Bis(Cyclopentadienyl)Titanium Complexes of Naphthalene--1,8-Dithiolates,
 Biphenyl 2,2'-Dithiolates, and Related Ligands
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2710
_journal_page_last               2718
_journal_paper_doi               10.1021/ic048483l
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C22 H18 S2 Ti'
_chemical_formula_sum            'C22 H18 S2 Ti'
_chemical_formula_weight         394.38
_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                 92.167(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.850(7)
_cell_length_b                   16.344(14)
_cell_length_c                   14.429(13)
_cell_measurement_temperature    125(2)
_cell_volume                     1850(3)
_diffrn_ambient_temperature      125(2)
_exptl_crystal_density_diffrn    1.416
_cod_duplicate_entry             4300848
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300303
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.51547(13) 0.26137(6) 0.34472(7) 0.0220(4) Uani 1 1 d . . .
S1 S 0.49739(19) 0.26514(9) 0.17639(10) 0.0255(4) Uani 1 1 d . . .
C1 C 0.3164(8) 0.3268(3) 0.1462(4) 0.0257(14) Uiso 1 1 d . . .
C2 C 0.1515(7) 0.2906(4) 0.1449(4) 0.0234(14) Uani 1 1 d . . .
C3 C 0.0108(8) 0.3370(4) 0.1150(4) 0.0288(15) Uani 1 1 d . . .
H3A H -0.0995 0.3131 0.1135 0.035 Uiso 1 1 calc R . .
C4 C 0.0299(8) 0.4173(4) 0.0876(4) 0.0336(16) Uani 1 1 d . . .
H4A H -0.0676 0.4477 0.0672 0.040 Uiso 1 1 calc R . .
C5 C 0.1906(8) 0.4545(4) 0.0895(4) 0.0322(16) Uani 1 1 d . . .
H5A H 0.2031 0.5101 0.0718 0.039 Uiso 1 1 calc R . .
C6 C 0.3326(8) 0.4076(4) 0.1182(4) 0.0304(15) Uani 1 1 d . . .
H6A H 0.4426 0.4318 0.1185 0.037 Uiso 1 1 calc R . .
C7 C 0.1244(7) 0.2040(4) 0.1726(4) 0.0231(14) Uani 1 1 d . . .
S8 S 0.20787(19) 0.25020(9) 0.35313(10) 0.0234(4) Uani 1 1 d . . .
C8 C 0.1464(7) 0.1771(3) 0.2668(4) 0.0200(13) Uiso 1 1 d . . .
C9 C 0.1085(7) 0.0961(3) 0.2884(4) 0.0257(14) Uani 1 1 d . . .
H9A H 0.1223 0.0783 0.3509 0.031 Uiso 1 1 calc R . .
C10 C 0.0509(8) 0.0407(4) 0.2209(4) 0.0280(15) Uani 1 1 d . . .
H10A H 0.0269 -0.0143 0.2370 0.034 Uiso 1 1 calc R . .
C11 C 0.0289(8) 0.0671(4) 0.1295(4) 0.0303(15) Uani 1 1 d . . .
H11A H -0.0091 0.0299 0.0825 0.036 Uiso 1 1 calc R . .
C12 C 0.0623(7) 0.1475(4) 0.1072(4) 0.0258(14) Uani 1 1 d . . .
H12A H 0.0422 0.1650 0.0450 0.031 Uiso 1 1 calc R . .
C21 C 0.6284(8) 0.3457(4) 0.4670(4) 0.0304(16) Uani 1 1 d . . .
H21A H 0.6858 0.3257 0.5258 0.036 Uiso 1 1 calc R . .
C22 C 0.7114(8) 0.3661(4) 0.3845(4) 0.0321(16) Uani 1 1 d . . .
H22A H 0.8371 0.3640 0.3759 0.038 Uiso 1 1 calc R . .
C23 C 0.5906(8) 0.4031(3) 0.3238(4) 0.0313(16) Uani 1 1 d . . .
H23A H 0.6149 0.4299 0.2634 0.038 Uiso 1 1 calc R . .
C24 C 0.4326(8) 0.4016(4) 0.3657(4) 0.0331(16) Uani 1 1 d . . .
H24A H 0.3252 0.4273 0.3401 0.040 Uiso 1 1 calc R . .
C25 C 0.4549(8) 0.3658(4) 0.4554(4) 0.0325(16) Uani 1 1 d . . .
H25A H 0.3676 0.3629 0.5040 0.039 Uiso 1 1 calc R . .
C26 C 0.4994(8) 0.1213(3) 0.3944(4) 0.0240(14) Uani 1 1 d . . .
H26A H 0.3970 0.0938 0.4193 0.029 Uiso 1 1 calc R . .
C27 C 0.6297(8) 0.1623(3) 0.4477(4) 0.0252(14) Uani 1 1 d . . .
H27A H 0.6357 0.1669 0.5168 0.030 Uiso 1 1 calc R . .
C28 C 0.7624(7) 0.1829(4) 0.3880(4) 0.0276(15) Uani 1 1 d . . .
H28A H 0.8768 0.2053 0.4074 0.033 Uiso 1 1 calc R . .
C29 C 0.7100(8) 0.1582(3) 0.2971(4) 0.0288(15) Uani 1 1 d . . .
H29A H 0.7809 0.1605 0.2411 0.035 Uiso 1 1 calc R . .
C30 C 0.5484(7) 0.1197(3) 0.3024(4) 0.0264(15) Uani 1 1 d . . .
H30A H 0.4854 0.0914 0.2501 0.032 Uiso 1 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
Ti1 C27 2.352(6) . ?
Ti1 C22 2.357(6) . ?
Ti1 C21 2.384(6) . ?
Ti1 C28 2.387(6) . ?
Ti1 C29 2.393(6) . ?
Ti1 C25 2.397(6) . ?
Ti1 C26 2.404(6) . ?
Ti1 C24 2.405(7) . ?
Ti1 C30 2.411(6) . ?
Ti1 C23 2.412(6) . ?
Ti1 S1 2.428(3) . ?
Ti1 S8 2.429(3) . ?
S1 C1 1.782(6) . ?
C1 C6 1.389(8) . ?
C1 C2 1.423(8) . ?
C2 C3 1.394(8) . ?
C2 C7 1.488(9) . ?
C3 C4 1.380(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.400(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.402(9) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.395(8) . ?
C7 C8 1.433(8) . ?
S8 C8 1.779(6) . ?
C8 C9 1.395(8) . ?
C9 C10 1.393(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.392(9) . ?
C10 H10A 0.9500 . ?
C11 C12 1.380(8) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C21 C25 1.405(9) . ?
C21 C22 1.419(8) . ?
C21 H21A 1.0000 . ?
C22 C23 1.404(8) . ?
C22 H22A 1.0000 . ?
C23 C24 1.400(9) . ?
C23 H23A 1.0000 . ?
C24 C25 1.425(9) . ?
C24 H24A 1.0000 . ?
C25 H25A 1.0000 . ?
C26 C30 1.395(8) . ?
C26 C27 1.424(8) . ?
C26 H26A 1.0000 . ?
C27 C28 1.418(8) . ?
C27 H27A 1.0000 . ?
C28 C29 1.417(8) . ?
C28 H28A 1.0000 . ?
C29 C30 1.421(8) . ?
C29 H29A 1.0000 . ?
C30 H30A 1.0000 . ?
