#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/07/7100701.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_7100701
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(2)
_chemical_name_common            pentafluorophenol
_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                 107.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.073(3)
_cell_length_b                   4.9295(10)
_cell_length_c                   10.163(2)
_cell_measurement_temperature    269(2)
_cell_volume                     625.2(2)
_diffrn_ambient_temperature      269(2)
_exptl_crystal_density_diffrn    1.955
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100701
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
C1 C 0.14718(15) 0.4961(4) 0.3912(2) 0.0428(5) Uani 1 1 d . . .
C2 C 0.21915(16) 0.3090(4) 0.3701(2) 0.0455(5) Uani 1 1 d . . .
C3 C 0.32350(16) 0.3021(4) 0.4512(2) 0.0523(6) Uani 1 1 d . . .
C4 C 0.35937(16) 0.4860(5) 0.5566(2) 0.0559(6) Uani 1 1 d . . .
C5 C 0.28886(18) 0.6742(4) 0.5796(2) 0.0531(6) Uani 1 1 d . . .
C6 C 0.18462(17) 0.6786(4) 0.4974(2) 0.0492(5) Uani 1 1 d . . .
O1 O 0.04343(11) 0.5109(3) 0.31175(18) 0.0587(5) Uani 1 1 d . . .
H1 H 0.0186 0.3371 0.2700 0.088 Uiso 1 1 d R . .
F1 F 0.18497(11) 0.1287(3) 0.26717(15) 0.0665(5) Uani 1 1 d . . .
F2 F 0.39042(11) 0.1156(3) 0.42774(19) 0.0794(5) Uani 1 1 d . . .
F3 F 0.46067(10) 0.4782(4) 0.63678(17) 0.0871(6) Uani 1 1 d . . .
F4 F 0.32239(12) 0.8551(3) 0.68205(15) 0.0820(5) Uani 1 1 d . . .
F5 F 0.11655(11) 0.8645(3) 0.52145(17) 0.0718(5) 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
C1 O1 1.358(2) . ?
C1 C6 1.378(3) . ?
C1 C2 1.379(3) . ?
C2 F1 1.343(2) . ?
C2 C3 1.369(3) . ?
C3 F2 1.339(2) . ?
C3 C4 1.375(3) . ?
C4 F3 1.333(2) . ?
C4 C5 1.376(3) . ?
C5 F4 1.342(2) . ?
C5 C6 1.370(3) . ?
C6 F5 1.350(2) . ?
O1 H1 0.9686 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 12499
