#------------------------------------------------------------------------------
#$Date: 2017-07-07 15:16:16 +0300 (Fri, 07 Jul 2017) $
#$Revision: 198546 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/06/4300629.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_4300629
loop_
_publ_author_name
'Dickie, Diane A.'
'Schatte, Gabriele'
'Jennings, Michael C.'
'Jenkins, Hilary A.'
'Khoo, Sarah Y. L.'
'Clyburne, Jason A. C.'
_publ_section_title
;
 Structure of Organic and Metal-Organic Networks Based on a
 Bifunctionalm-Terphenyl Carboxylic Acid
;
_journal_issue                   4
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1646
_journal_page_last               1655
_journal_paper_doi               10.1021/ic051690g
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C20 H14 O4'
_chemical_formula_weight         318.31
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.5640(3)
_cell_length_b                   13.5640(3)
_cell_length_c                   17.0150(4)
_cell_measurement_temperature    173(2)
_cell_volume                     3130.46(12)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.351
_cod_depositor_comments
;
 Updating bibliography.

 Antanas Vaitkus,
 2017-07-07

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 ? ? ?'
_cod_database_code               4300629
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -z+1/2'
'y, x, -z'
'y+1/2, -x+1/2, z+3/4'
'-y+1/2, x+1/2, z+1/4'
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
O1 O 0.21747(9) 0.33338(10) -0.50290(9) 0.0417(4) Uani 1 1 d . . .
H1 H 0.1809 0.2834 -0.5026 0.063 Uiso 0.50 1 calc PR . .
O2 O 0.66595(9) 0.60956(9) -0.44241(8) 0.0355(3) Uani 1 1 d . . .
H2 H 0.7063 0.6559 -0.4486 0.053 Uiso 0.50 1 calc PR . .
O3 O 0.41832(10) 0.69417(9) -0.23335(9) 0.0418(4) Uani 1 1 d . . .
H3 H 0.3686 0.7310 -0.2353 0.063 Uiso 0.50 1 calc PR . .
O4 O 0.68897(10) 0.23874(9) -0.30132(8) 0.0382(4) Uani 1 1 d . . .
H4 H 0.7363 0.1994 -0.2957 0.057 Uiso 0.50 1 calc PR . .
C1 C 0.30670(12) 0.30670(12) -0.5000 0.0290(6) Uani 1 2 d S . .
C2 C 0.38422(13) 0.38422(13) -0.5000 0.0281(6) Uani 1 2 d S . .
C3 C 0.48288(13) 0.35825(13) -0.50880(11) 0.0306(4) Uani 1 1 d . . .
H3A H 0.5002 0.2908 -0.5144 0.037 Uiso 1 1 calc R . .
C4 C 0.55676(13) 0.42996(13) -0.50948(11) 0.0285(4) Uani 1 1 d . . .
C5 C 0.52910(12) 0.52910(12) -0.5000 0.0270(6) Uani 1 2 d S . .
C6 C 0.60721(12) 0.60721(12) -0.5000 0.0265(6) Uani 1 2 d S . .
C7 C 0.66158(13) 0.40025(13) -0.51997(11) 0.0294(4) Uani 1 1 d . . .
C8 C 0.72265(15) 0.44604(15) -0.57462(13) 0.0387(5) Uani 1 1 d . . .
H8A H 0.6972 0.4965 -0.6076 0.046 Uiso 1 1 calc R . .
C9 C 0.82061(16) 0.41800(17) -0.58089(15) 0.0521(6) Uani 1 1 d . . .
H9A H 0.8619 0.4490 -0.6186 0.062 Uiso 1 1 calc R . .
C10 C 0.85864(16) 0.34546(18) -0.53281(16) 0.0536(7) Uani 1 1 d . . .
H10A H 0.9261 0.3273 -0.5368 0.064 Uiso 1 1 calc R . .
C11 C 0.79870(15) 0.29988(16) -0.47927(14) 0.0453(6) Uani 1 1 d . . .
H11A H 0.8248 0.2500 -0.4460 0.054 Uiso 1 1 calc R . .
C12 C 0.70027(14) 0.32599(14) -0.47328(12) 0.0354(5) Uani 1 1 d . . .
H12A H 0.6589 0.2927 -0.4369 0.042 Uiso 1 1 calc R . .
C13 C 0.39333(12) 0.60667(12) -0.2500 0.0294(6) Uani 1 2 d S . .
C14 C 0.47125(12) 0.52875(12) -0.2500 0.0288(6) Uani 1 2 d S . .
C15 C 0.56952(13) 0.55505(13) -0.24295(11) 0.0302(4) Uani 1 1 d . . .
H15A H 0.5867 0.6225 -0.2364 0.036 Uiso 1 1 calc R . .
C16 C 0.64363(12) 0.48381(13) -0.24541(11) 0.0276(4) Uani 1 1 d . . .
C17 C 0.61628(12) 0.38372(12) -0.2500 0.0263(6) Uani 1 2 d S . .
C18 C 0.69436(12) 0.30564(12) -0.2500 0.0250(6) Uani 1 2 d S . .
C19 C 0.74842(13) 0.51670(13) -0.24800(12) 0.0278(4) Uani 1 1 d . . .
C20 C 0.80476(14) 0.49773(14) -0.31418(12) 0.0376(5) Uani 1 1 d . . .
H20A H 0.7776 0.4612 -0.3566 0.045 Uiso 1 1 calc R . .
C21 C 0.90106(15) 0.53215(15) -0.31854(15) 0.0447(6) Uani 1 1 d . . .
H21A H 0.9392 0.5197 -0.3643 0.054 Uiso 1 1 calc R . .
C22 C 0.94159(15) 0.58395(15) -0.25732(14) 0.0433(6) Uani 1 1 d . . .
H22A H 1.0078 0.6064 -0.2605 0.052 Uiso 1 1 calc R . .
C23 C 0.88644(15) 0.60328(15) -0.19157(13) 0.0423(5) Uani 1 1 d . . .
H23A H 0.9144 0.6394 -0.1492 0.051 Uiso 1 1 calc R . .
C24 C 0.78946(15) 0.56995(14) -0.18684(12) 0.0361(5) Uani 1 1 d . . .
H24A H 0.7513 0.5839 -0.1414 0.043 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
O1 C1 1.2642(16) . ?
O1 H1 0.8400 . ?
O2 C6 1.2633(16) . ?
O2 H2 0.8400 . ?
O3 C13 1.2663(17) . ?
O3 H3 0.8400 . ?
O4 C18 1.2614(16) . ?
O4 H4 0.8400 . ?
C1 O1 1.2642(16) 6_554 ?
C1 C2 1.487(3) . ?
C2 C3 1.392(2) 6_554 ?
C2 C3 1.392(2) . ?
C3 C4 1.397(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.405(2) . ?
C4 C7 1.489(2) . ?
C5 C4 1.405(2) 6_554 ?
C5 C6 1.498(3) . ?
C6 O2 1.2633(16) 6_554 ?
C7 C12 1.386(3) . ?
C7 C8 1.392(3) . ?
C8 C9 1.386(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.380(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.369(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.385(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 O3 1.2663(17) 5_664 ?
C13 C14 1.495(3) . ?
C14 C15 1.385(2) 5_664 ?
C14 C15 1.385(2) . ?
C15 C16 1.395(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.410(2) . ?
C16 C19 1.490(2) . ?
C17 C16 1.410(2) 5_664 ?
C17 C18 1.498(3) . ?
C18 O4 1.2614(16) 5_664 ?
C19 C24 1.384(3) . ?
C19 C20 1.385(3) . ?
C20 C21 1.389(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.371(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.371(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.393(3) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
