#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/07/7100700.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_7100700
loop_
_publ_author_name
'Gautam Desiraju'
'Rahul Banerjee'
'Roland Boese'
'Dinabandhu Das'
'Judith A. K. Howard'
'Raju Mondal'
_publ_section_title
;
Synthon evolution and unit cell evolution during
crystallisation. A study of symmetry-independent molecules (Z?>1) in
crystals of some hydroxy compounds
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b514076e
_journal_year                    2006
_chemical_formula_moiety         'C6 H F5 O'
_chemical_formula_sum            'C6 H F5 O'
_chemical_formula_weight         184.07
_chemical_melting_point          307(9)
_chemical_name_common            2,3,4,5,6-pentafluorophenol
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   21.300(4)
_cell_length_b                   5.7697(12)
_cell_length_c                   16.796(3)
_cell_measurement_temperature    292(2)
_cell_volume                     1875.5(7)
_diffrn_ambient_temperature      292(2)
_exptl_crystal_density_diffrn    1.956
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7100700
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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
F15 F 0.1726(2) 0.9252(11) 0.4583(3) 0.0709(17) Uani 1 1 d . . .
F14 F 0.1162(2) 1.3040(11) 0.4990(4) 0.0781(19) Uani 1 1 d . . .
F12 F 0.2009(3) 1.0587(12) 0.7912(3) 0.0799(18) Uani 1 1 d . . .
F11 F 0.2566(2) 0.6775(11) 0.7518(4) 0.0754(17) Uani 1 1 d . . .
C11 C 0.2227(4) 0.8285(17) 0.6893(5) 0.051(2) Uani 1 1 d . . .
C14 C 0.1511(4) 1.1452(18) 0.5620(5) 0.056(2) Uani 1 1 d . . .
C12 C 0.1944(4) 1.019(2) 0.7084(5) 0.059(3) Uani 1 1 d . . .
O11 O 0.2471(3) 0.6034(14) 0.5883(4) 0.0684(19) Uani 1 1 d . . .
H11 H 0.2431 0.6075 0.5376 0.103 Uiso 1 1 calc R . .
F13 F 0.1291(3) 1.3710(12) 0.6634(4) 0.0866(19) Uani 1 1 d . . .
C15 C 0.1804(3) 0.9564(17) 0.5417(4) 0.050(2) Uani 1 1 d . . .
C13 C 0.1581(4) 1.1758(18) 0.6447(7) 0.056(2) Uani 1 1 d . . .
C16 C 0.2170(3) 0.7877(18) 0.6038(5) 0.049(2) Uani 1 1 d . . .
C33 C 1.0422(4) 0.3556(19) 0.2883(5) 0.058(3) Uani 1 1 d . . .
C34 C 1.0116(4) 0.166(2) 0.2416(6) 0.060(3) Uani 1 1 d . . .
O31 O 0.8345(2) 0.2537(12) 0.2107(4) 0.0567(16) Uani 1 1 d . . .
H31 H 0.8217 0.1343 0.1819 0.085 Uiso 1 1 calc R . .
F31 F 0.8951(3) 0.6276(11) 0.3030(4) 0.0749(18) Uani 1 1 d . . .
C35 C 0.9407(4) 0.1235(17) 0.2153(5) 0.045(2) Uani 1 1 d . . .
F35 F 0.9119(3) -0.0698(11) 0.1679(4) 0.0783(18) Uani 1 1 d . . .
C36 C 0.9030(3) 0.2816(16) 0.2356(5) 0.043(2) Uani 1 1 d . . .
F34 F 1.0480(3) 0.0045(15) 0.2181(4) 0.101(2) Uani 1 1 d . . .
F32 F 1.0316(3) 0.6980(14) 0.3557(4) 0.095(2) Uani 1 1 d . . .
C32 C 1.0016(4) 0.5151(19) 0.3107(5) 0.051(2) Uani 1 1 d . . .
C31 C 0.9339(4) 0.4739(18) 0.2828(5) 0.052(3) Uani 1 1 d . . .
F33 F 1.1107(3) 0.3901(17) 0.3102(5) 0.132(3) Uani 1 1 d . . .
F24 F 0.4788(3) 0.6262(11) 0.4470(4) 0.0799(18) Uani 1 1 d . . .
F23 F 0.5345(2) 0.2382(12) 0.5396(3) 0.0791(18) Uani 1 1 d . . .
C23 C 0.4673(3) 0.2846(18) 0.5126(5) 0.051(2) Uani 1 1 d . . .
F22 F 0.4526(3) -0.0605(12) 0.5775(4) 0.0863(19) Uani 1 1 d . . .
F21 F 0.3179(3) 0.0264(13) 0.5249(4) 0.092(2) Uani 1 1 d . . .
F25 F 0.3434(3) 0.7254(12) 0.3942(3) 0.0796(16) Uani 1 1 d . . .
C25 C 0.3686(4) 0.523(2) 0.4412(5) 0.056(3) Uani 1 1 d . . .
C24 C 0.4389(3) 0.4759(17) 0.4670(5) 0.049(2) Uani 1 1 d . . .
O21 O 0.2587(3) 0.4259(17) 0.4357(4) 0.098(3) Uani 1 1 d . . .
H21 H 0.2346 0.3349 0.3977 0.147 Uiso 1 1 calc R . .
C26 C 0.3270(4) 0.378(2) 0.4582(5) 0.060(3) Uani 1 1 d . . .
C21 C 0.3569(5) 0.1772(19) 0.5058(5) 0.058(3) Uani 1 1 d . . .
C22 C 0.4249(4) 0.1307(19) 0.5325(5) 0.052(2) Uani 1 1 d . . .
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
F15 C15 1.352(8) . ?
F14 C14 1.363(10) . ?
F12 C12 1.358(8) . ?
F11 C11 1.324(10) . ?
C11 C12 1.355(14) . ?
C11 C16 1.409(10) . ?
C14 C13 1.345(12) . ?
C14 C15 1.368(13) . ?
C12 C13 1.367(14) . ?
O11 C16 1.322(11) . ?
O11 H11 0.8200 . ?
F13 C13 1.382(12) . ?
C15 C16 1.402(12) . ?
C33 C34 1.345(13) . ?
C33 F33 1.361(9) . ?
C33 C32 1.419(13) . ?
C34 F34 1.371(11) . ?
C34 C35 1.406(11) . ?
O31 C36 1.349(8) . ?
O31 H31 0.8200 . ?
F31 C31 1.347(10) . ?
C35 C36 1.350(12) . ?
C35 F35 1.358(11) . ?
C36 C31 1.363(12) . ?
F32 C32 1.300(11) . ?
C32 C31 1.338(10) . ?
F24 C24 1.352(9) . ?
F23 C23 1.337(8) . ?
C23 C24 1.335(12) . ?
C23 C22 1.403(12) . ?
F22 C22 1.328(11) . ?
F21 C21 1.331(10) . ?
F25 C25 1.386(12) . ?
C25 C26 1.332(13) . ?
C25 C24 1.400(10) . ?
O21 C26 1.370(10) . ?
O21 H21 0.8200 . ?
C26 C21 1.402(14) . ?
C21 C22 1.351(13) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 12499
