#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/05/7100577.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_7100577
loop_
_publ_author_name
'M. Bhadbhade'
'R.G. Gonnade'
'A.K. Sanki'
'M.S. Shashidhar'
_publ_section_title
;
Concomitant Dimorphs of
tri-O-[p-halobenzoyl]-myo-inositol 1,3,5-orthoformates with different
halogen bonding contacts: first order crystal-to-crystal thermal phase
transition of Kinetic form to the thermodynamic form
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b511754b
_journal_year                    2005
_chemical_formula_moiety         'C28 H19 Br3 O9'
_chemical_formula_sum            'C28 H19 Br3 O9'
_chemical_formula_weight         739.16
_chemical_melting_point          469.5(5)
_chemical_name_common
'Tri-O-p-bromo-benzoyl-myo-inositol 1,3,5-orthoformate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.536(3)
_cell_angle_beta                 80.100(3)
_cell_angle_gamma                68.503(3)
_cell_formula_units_Z            2
_cell_length_a                   10.002(2)
_cell_length_b                   12.126(2)
_cell_length_c                   13.146(3)
_cell_measurement_temperature    297(2)
_cell_volume                     1396.5(5)
_diffrn_ambient_temperature      297(2)
_exptl_crystal_density_diffrn    1.758
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_chemical_melting_point' value '469-470' was changed to '469.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               7100577
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_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
Br1 Br 1.16982(5) 0.71462(5) 0.19422(5) 0.07868(18) Uani 1 1 d . . .
Br2 Br 0.79717(4) -0.06217(4) 1.25785(3) 0.05726(14) Uani 1 1 d . . .
Br3 Br 1.32951(9) -0.46950(6) 0.96408(8) 0.1420(4) Uani 1 1 d . . .
O1 O 0.6773(3) 0.1904(2) 0.3903(2) 0.0543(6) Uani 1 1 d . . .
O2 O 0.7991(3) 0.3228(2) 0.4801(2) 0.0489(6) Uani 1 1 d . . .
O3 O 0.5082(3) 0.3368(2) 0.4655(2) 0.0505(6) Uani 1 1 d . . .
O4 O 0.5763(3) 0.1385(2) 0.74493(19) 0.0488(6) Uani 1 1 d . . .
O5 O 0.4737(3) 0.1502(2) 0.4870(2) 0.0554(7) Uani 1 1 d . . .
O6 O 0.7960(3) -0.0356(2) 0.6482(2) 0.0488(6) Uani 1 1 d . . .
O7 O 1.0210(3) 0.1965(2) 0.5332(2) 0.0599(7) Uani 1 1 d . . .
O8 O 0.3894(3) 0.2729(3) 0.8118(3) 0.0741(9) Uani 1 1 d . . .
O9 O 0.6953(3) -0.1863(2) 0.7060(2) 0.0577(7) Uani 1 1 d . . .
C1 C 0.7611(4) 0.1311(3) 0.4856(3) 0.0473(8) Uani 1 1 d . . .
H1 H 0.8630 0.0954 0.4649 0.046(10) Uiso 1 1 d R . .
C2 C 0.7418(4) 0.2256(3) 0.5449(3) 0.0433(8) Uani 1 1 d . . .
H2 H 0.7887 0.1839 0.6137 0.036(8) Uiso 1 1 d R . .
C3 C 0.5810(4) 0.2877(3) 0.5655(3) 0.0458(8) Uani 1 1 d . . .
H3 H 0.5648 0.3544 0.5973 0.055(11) Uiso 1 1 d R . .
C4 C 0.5148(4) 0.1914(3) 0.6411(3) 0.0464(8) Uani 1 1 d . . .
H4 H 0.4106 0.2310 0.6507 0.039(9) Uiso 1 1 d R . .
C5 C 0.5440(4) 0.0885(4) 0.5892(3) 0.0496(9) Uani 1 1 d . . .
H5 H 0.5027 0.0254 0.6354 0.060(11) Uiso 1 1 d R . .
C6 C 0.7032(4) 0.0281(3) 0.5590(3) 0.0472(8) Uani 1 1 d . . .
H6 H 0.7115 -0.0297 0.5191 0.055(11) Uiso 1 1 d R . .
C7 C 0.5308(4) 0.2411(4) 0.4192(3) 0.0547(9) Uani 1 1 d . . .
H7 H 0.4791 0.2785 0.3525 0.042(9) Uiso 1 1 d R . .
C8 C 0.9428(4) 0.2962(3) 0.4826(3) 0.0448(8) Uani 1 1 d . . .
C9 C 0.9909(4) 0.4018(3) 0.4161(3) 0.0447(8) Uani 1 1 d . . .
C10 C 1.1325(4) 0.3932(3) 0.4210(3) 0.0492(8) Uani 1 1 d . . .
H10 H 1.1931 0.3235 0.4676 0.052(10) Uiso 1 1 d R . .
C11 C 1.1844(4) 0.4872(4) 0.3568(3) 0.0550(10) Uani 1 1 d . . .
H11 H 1.2783 0.4821 0.3615 0.061(12) Uiso 1 1 d R . .
C12 C 1.0935(4) 0.5895(4) 0.2864(3) 0.0548(9) Uani 1 1 d . . .
C13 C 0.9523(4) 0.6014(4) 0.2809(3) 0.0567(10) Uani 1 1 d . . .
H13 H 0.8927 0.6716 0.2340 0.057(11) Uiso 1 1 d R . .
C14 C 0.8998(4) 0.5084(3) 0.3461(3) 0.0513(9) Uani 1 1 d . . .
H14 H 0.8041 0.5168 0.3438 0.061(12) Uiso 1 1 d R . .
C15 C 0.5015(4) 0.1885(3) 0.8248(3) 0.0480(8) Uani 1 1 d . . .
C16 C 0.5766(4) 0.1260(3) 0.9279(3) 0.0438(8) Uani 1 1 d . . .
C17 C 0.5131(4) 0.1666(4) 1.0176(3) 0.0536(9) Uani 1 1 d . . .
H17 H 0.4259 0.2314 1.0119 0.062(12) Uiso 1 1 d R . .
C18 C 0.5784(4) 0.1113(4) 1.1152(3) 0.0538(9) Uani 1 1 d . . .
H18 H 0.5357 0.1391 1.1748 0.053(11) Uiso 1 1 d R . .
C19 C 0.7072(4) 0.0148(3) 1.1230(3) 0.0469(8) Uani 1 1 d . . .
C20 C 0.7729(4) -0.0271(4) 1.0352(3) 0.0549(9) Uani 1 1 d . . .
H20 H 0.8603 -0.0916 1.0413 0.067(13) Uiso 1 1 d R . .
C21 C 0.7068(4) 0.0290(4) 0.9377(3) 0.0540(9) Uani 1 1 d . . .
H21 H 0.7492 0.0010 0.8784 0.061(12) Uiso 1 1 d R . .
C22 C 0.7900(4) -0.1489(3) 0.7096(3) 0.0451(8) Uani 1 1 d . . .
C23 C 0.9161(4) -0.2207(3) 0.7779(3) 0.0462(8) Uani 1 1 d . . .
C24 C 0.9391(5) -0.3452(4) 0.8282(4) 0.0666(12) Uani 1 1 d . . .
H24 H 0.8705 -0.3788 0.8253 0.077(14) Uiso 1 1 d R . .
C25 C 1.0628(6) -0.4199(4) 0.8823(4) 0.0818(15) Uani 1 1 d . . .
H25 H 1.0797 -0.5043 0.9132 0.15(3) Uiso 1 1 d R . .
C26 C 1.1591(5) -0.3680(4) 0.8907(4) 0.0763(14) Uani 1 1 d . . .
C27 C 1.1375(5) -0.2423(4) 0.8424(4) 0.0763(14) Uani 1 1 d . . .
H27 H 1.2040 -0.2077 0.8478 0.105(19) Uiso 1 1 d R . .
C28 C 1.0163(4) -0.1699(4) 0.7851(4) 0.0603(10) Uani 1 1 d . . .
H28 H 1.0008 -0.0859 0.7516 0.065(12) Uiso 1 1 d 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
Br1 C12 1.913(4) . ?
Br2 C19 1.912(4) . ?
Br3 C26 1.894(4) . ?
O1 C7 1.404(5) . ?
O1 C1 1.452(4) . ?
O2 C8 1.356(4) . ?
O2 C2 1.449(4) . ?
O3 C7 1.414(5) . ?
O3 C3 1.450(4) . ?
O4 C15 1.361(5) . ?
O4 C4 1.439(4) . ?
O5 C7 1.403(5) . ?
O5 C5 1.458(4) . ?
O6 C22 1.360(4) . ?
O6 C6 1.441(4) . ?
O7 C8 1.210(4) . ?
O8 C15 1.201(5) . ?
O9 C22 1.203(4) . ?
C1 C2 1.530(5) . ?
C1 C6 1.536(5) . ?
C2 C3 1.525(5) . ?
C3 C4 1.535(5) . ?
C4 C5 1.529(5) . ?
C5 C6 1.534(5) . ?
C8 C9 1.483(5) . ?
C9 C10 1.393(5) . ?
C9 C14 1.407(5) . ?
C10 C11 1.387(5) . ?
C11 C12 1.385(6) . ?
C12 C13 1.378(6) . ?
C13 C14 1.385(5) . ?
C15 C16 1.491(5) . ?
C16 C21 1.390(5) . ?
C16 C17 1.391(5) . ?
C17 C18 1.385(6) . ?
C18 C19 1.379(5) . ?
C19 C20 1.381(5) . ?
C20 C21 1.387(6) . ?
C22 C23 1.490(5) . ?
C23 C24 1.380(5) . ?
C23 C28 1.384(5) . ?
C24 C25 1.381(6) . ?
C25 C26 1.365(7) . ?
C26 C27 1.391(7) . ?
C27 C28 1.379(6) . ?
