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#$Date: 2018-07-11 15:04:11 +0300 (Wed, 11 Jul 2018) $
#$Revision: 208971 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/25/7052506.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_7052506
loop_
_publ_author_name
'Frédérique Biechel'
'Julien Dubuc'
'Marc Henry'
_publ_section_title
;
 General principles driving the chemical reactivity of titanium(IV)
 alkoxides
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              764
_journal_page_last               769
_journal_paper_doi               10.1039/b312486j
_journal_volume                  28
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_structural     '[Ti5(OPri)9(\m-O2C2H4)3(\m3-O2C2H4)]'
_chemical_formula_sum            'C80 H180 O40 Ti10'
_chemical_name_systematic
(μ2-Ethanediolato)-(μ4-ethanediolato)-tris(μ3-ethanediolato)-(μ2-isopropoxo)-nonakis(isopropoxy)-penta-titanium
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_date             2001-06-29
_audit_creation_method           'Created by WinPacha v3.5'
_audit_update_record
; This file contains both experimental data and outputs from 
  a crystal structure optimization package designed to remove 
  disorder and/or add missing hydrogen atoms to an existing 
  experimental structural data file. Atoms whose coordinates 
  must be added or changed are introduced using a Z-matrix. 
  Important torsional angles are further optimized following 
  a downhill simplex prodecure in order to minimize the quantity 
  (EB + RB) where EB stands for the attractive long range Madelung 
  energy of the crystal [1], and RB the sum of all short range 
  repulsive interactions. Attractive term EB is evaluated from a 
  point charge approximation of DFT equations [1] using configuration 
  energies [2,3] and ab initio atomic orbital radii of the elements [4].
  Repulsive RB term is evaluated from ab initio atom-atom potentials 
  derived from the Gordon-Kim electron gas model [5] given the full 
  content of 8 unit-cells. Computed structures are identified by a
  _database_code field followed by the compound identification and
  the full reference of publication. The atom_site_calc_flag should
  be either 'd', 'c' or 'o'.
    'd' means that original position was not modified
    'c' means that position have been computed (or recomputed) using
          fixed bond length, bond angle and torsion angle.
    'o' means that position have been computed (or recomputed) using
          fixed bond length and bond angle with a variable torsion angle.

  References:
  [1] Henry, M., Coordin. Chem. Revs., 1998, 178, 1109-1163.
  [2] Mann, J.B.; Meek, T.L.; Allen, L.C., J. Am. Chem. Soc., 2000, 122, 
  2780-2783.
  [3] Mann, J.B.; Meek, T.L.; Knight, E.T.; Capitani, J.F.; Allen, L.C.,
      J. Am. Chem. Soc., 2000, 122, 5132-5137.
  [4] Waber, J.T.; Cromer, D.T., J. Chem. Phys., 1965, 42, 4116-4123.
  [5] Spackman, M.A., J. Chem. Phys., 1986, 85, 6579-6586.
;
_cell_angle_alpha                78.70000
_cell_angle_beta                 76.49000
_cell_angle_gamma                87.67000
_cell_length_a                   11.51300
_cell_length_b                   16.09600
_cell_length_c                   16.16400
_cell_volume                     2856.017
_cod_data_source_file            b312486j.txt
_cod_data_source_block           ZELDEZ
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

 Replacing the "&#x00B5;" substring with the "\m" substring in the
 _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2017-03-30
;
_cod_original_formula_sum        'H180 C80 O40 Ti10 '
_cod_database_code               7052506
_cod_struct_determination_method theoretical
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_calc_flag
Ti1 0.00360 0.32200 0.75800 d
Ti2 -0.18240 0.47580 0.79940 d
Ti3 -0.30450 0.24880 0.91870 d
Ti4 -0.17840 0.14950 0.78230 d
Ti5 -0.32980 0.08680 0.65260 d
O1 -0.29500 0.37190 0.89080 d
O2 -0.21900 0.51770 0.90280 d
O3 -0.14300 0.38400 0.72800 d
O4 -0.29500 0.24630 0.78940 d
O5 -0.04200 0.22570 0.70770 d
O6 -0.17900 0.14230 0.65760 d
O7 -0.31700 0.07590 0.77770 d
O8 -0.27500 0.12550 0.90680 d
O9 0.10900 0.25630 0.81180 d
O10 -0.11800 0.22800 0.86020 d
O11 0.10900 0.37170 0.66520 d
O12 -0.03200 0.40730 0.83000 d
O13 -0.08600 0.56050 0.73860 d
O14 -0.30800 0.51010 0.75390 d
O15 -0.26900 0.23820 1.02350 d
O16 -0.46200 0.23670 0.95320 d
O17 -0.08100 0.06080 0.79750 d
O18 -0.32200 -0.02300 0.65200 d
O19 -0.47500 0.12000 0.68000 d
O20 -0.30600 0.13200 0.54200 d
C1 -0.36700 0.41400 0.95700 d
C2 -0.28500 0.47000 0.97900 d
C3 -0.21500 0.36400 0.67300 d
C4 -0.32500 0.31600 0.72700 d
C5 0.01300 0.19800 0.62700 d
C6 -0.08600 0.17800 0.58700 d
C7 -0.41200 0.06200 0.85100 d
C8 -0.36300 0.05800 0.92800 d
C9 0.07700 0.18100 0.87100 d
C10 -0.04800 0.18900 0.92000 d
C11 0.13000 0.43900 0.60000 d
C12 0.04300 0.44200 0.87800 d
C13 -0.08900 0.65000 0.71500 d
C14 -0.41500 0.54300 0.75300 d
C15 -0.31600 0.21600 1.11100 d
C16 -0.58500 0.22400 0.96100 d
C17 -0.07500 -0.02900 0.80600 d
C18 -0.32300 -0.08700 0.60300 d
C19 -0.59600 0.13400 0.68300 d
C20 -0.28800 0.16100 0.44400 d
C21 0.10100 0.41700 0.52000 d
C22 0.25500 0.47400 0.58100 d
C23 0.16200 0.47200 0.82000 d
C24 0.04600 0.38300 0.96300 d
C25 0.01400 0.68200 0.64200 d
C26 -0.10100 0.69200 0.78600 d
C27 -0.46000 0.61000 0.80000 d
C28 -0.46100 0.54100 0.67200 d
C29 -0.23900 0.25700 1.15700 d
C30 -0.32700 0.12300 1.14000 d
C31 -0.61700 0.28800 0.88700 d
C32 -0.65600 0.23000 1.04800 d
C33 -0.05500 -0.06900 0.89200 d
C34 0.01100 -0.05300 0.73000 d
C35 -0.19800 -0.10200 0.55300 d
C36 -0.36700 -0.16500 0.66000 d
C37 -0.65939 0.05379 0.70445 c
C38 -0.61162 0.17923 0.59948 c
C39 -0.36000 0.24000 0.45100 d
C40 -0.33000 0.10500 0.40300 d
H66 0.07390 0.48940 0.62023 c
H67 0.00379 0.49855 0.89755 c
H68 0.82970 0.66568 0.69436 c
H69 0.54091 0.49522 0.80555 c
H70 0.59411 0.23820 0.12631 c
H71 0.39961 0.16099 0.95372 c
H72 0.84095 0.94658 0.80378 c
H73 0.62070 0.93277 0.55870 c
H74 0.36854 0.17114 0.73120 c
H75 0.80383 0.17696 0.41534 c
H76 0.59390 0.36795 0.01329 c
H77 0.56448 0.45079 0.93214 c
H78 0.66496 0.51100 0.01917 c
H79 0.77434 0.43214 0.01305 c
H80 0.76014 0.42109 0.63450 c
H81 0.83628 0.32582 0.63019 c
H82 0.61409 0.35783 0.75963 c
H83 0.63403 0.29063 0.68404 c
H84 0.06585 0.14257 0.63980 c
H85 0.06918 0.24735 0.58371 c
H86 0.88386 0.23511 0.55174 c
H87 0.94445 0.13317 0.54556 c
H88 0.52495 0.11275 0.84707 c
H89 0.54443 0.00320 0.85497 c
H90 0.56709 0.06739 0.98223 c
H91 0.67870 0.99782 0.94283 c
H92 0.13564 0.16939 0.91473 c
H93 0.08352 0.12941 0.83702 c
H94 0.94964 0.22690 0.96807 c
H95 0.91602 0.12730 0.95114 c
H96 0.16049 0.36684 0.49799 o
H97 0.11220 0.47385 0.46883 c
H98 0.00780 0.39572 0.53594 c
H99 0.26782 0.50012 0.63599 o
H100 0.26868 0.52369 0.52257 c
H101 0.31901 0.42295 0.56920 c
H102 0.21154 0.41857 0.79613 o
H103 0.21275 0.50058 0.85691 c
H104 0.14707 0.52009 0.76535 c
H105 -0.04456 0.36094 0.99702 o
H106 0.08388 0.41712 1.00304 c
H107 0.10321 0.32887 0.94950 c
H108 0.09726 0.67400 0.66445 o
H109 0.00008 0.74919 0.61729 c
H110 0.01823 0.64655 0.58999 c
H111 -0.18253 0.67049 0.83508 o
H112 -0.10487 0.76048 0.76246 c
H113 -0.02274 0.67802 0.81399 c
H114 -0.55601 0.60118 0.82812 o
H115 -0.44335 0.67117 0.75522 c
H116 -0.41217 0.60855 0.85147 c
H117 -0.39521 0.57020 0.61385 o
H118 -0.54550 0.57561 0.67619 c
H119 -0.47698 0.47500 0.66941 c
H120 -0.14799 0.23191 1.14395 o
H121 -0.27854 0.24352 1.22686 c
H122 -0.23746 0.32572 1.13362 c
H123 -0.37965 0.09677 1.10267 o
H124 -0.37070 0.10873 1.20915 c
H125 -0.23743 0.09530 1.13063 c
H126 -0.62498 0.18322 1.09712 o
H127 -0.75020 0.21843 1.05103 c
H128 -0.64652 0.29405 1.05937 c
H129 -0.59303 0.35211 0.89086 o
H130 -0.71318 0.28406 0.89156 c
H131 -0.56845 0.27222 0.82522 c
H132 0.02542 -0.04237 0.90232 o
H133 -0.04475 -0.13745 0.89503 c
H134 -0.13294 -0.05752 0.94212 c
H135 -0.02136 -0.03078 0.67089 o
H136 0.02021 -0.12209 0.74123 c
H137 0.09818 -0.02434 0.72358 c
H138 -0.17210 -0.05107 0.49619 o
H139 -0.19590 -0.16314 0.53250 c
H140 -0.13608 -0.10399 0.59556 c
H141 -0.31187 -0.18366 0.70738 o
H142 -0.36440 -0.21425 0.62142 c
H143 -0.45975 -0.15614 0.69347 c
H144 -0.72787 0.05657 0.66694 o
H145 -0.70106 0.04062 0.77398 c
H146 -0.59537 0.00349 0.68963 c
H147 -0.56503 0.24042 0.58245 o
H148 -0.70726 0.18906 0.60291 c
H149 -0.57561 0.14081 0.55041 c
H150 -0.45552 0.22502 0.46557 o
H151 -0.33492 0.28523 0.38949 c
H152 -0.33976 0.26795 0.50268 c
H153 -0.25843 0.06209 0.38041 o
H154 -0.36222 0.14095 0.34788 c
H155 -0.40456 0.06861 0.44874 c
