#------------------------------------------------------------------------------
#$Date: 2024-09-04 00:11:31 +0300 (Wed, 04 Sep 2024) $
#$Revision: 3347 $
#$URL: svn://localhost/tcod/cif/30/00/01/30000118.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Theoretical Crystallography Open Database
# (TCOD), http://www.crystallography.net/tcod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_30000118
loop_
_publ_author_name
'Mariela M. Nolasco'
'Pedro D. Vaz'
'Paulo Ribeiro-Claro'
_publ_section_title
;
 2,5-PPF (poly(propylene 2,5-furandicarboxylate))
;
_journal_name_full               'Personal communication to TCOD'
_journal_year                    2024
_chemical_formula_sum            'C9 H8 O5'
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2023-11-21
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                81.9284
_cell_angle_beta                 90.0297
_cell_angle_gamma                90.0247
_cell_formula_units_Z            2
_cell_length_a                   16.6887
_cell_length_b                   11.3706
_cell_length_c                   4.5203
_cell_volume                     849.277
_cod_data_source_file            PPF_TCOD.cif
_cod_data_source_block           PPF
_cod_depositor_comments
;Releasing structure 30000118 into public domain as personal
 communication to TCOD.
;
_tcod_database_code              30000118
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 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_thermal_displace_type
O1 O 0.99344 0.76692 -0.20090 0.0000 Uiso
O3 O 0.02208 0.96425 -0.24324 0.0000 Uiso
C5 C 0.03528 0.86151 -0.13464 0.0000 Uiso
H7 H 0.09300 0.62857 0.20435 0.0000 Uiso
C9 C 0.09762 0.82347 0.08684 0.0000 Uiso
C11 C 0.11915 0.71353 0.23435 0.0000 Uiso
O13 O 0.14300 0.91126 0.18183 0.0000 Uiso
C15 C 0.18103 0.73410 0.43426 0.0000 Uiso
C17 C 0.19351 0.85529 0.39462 0.0000 Uiso
H19 H 0.21202 0.66844 0.59138 0.0000 Uiso
C21 C 0.25207 0.92943 0.52516 0.0000 Uiso
O23 O 0.26299 1.03540 0.44751 0.0000 Uiso
O25 O 0.29471 0.86138 0.73866 0.0000 Uiso
H27 H 0.34409 0.99528 0.95437 0.0000 Uiso
C29 C 0.36400 0.91707 0.85688 0.0000 Uiso
H31 H 0.35952 0.79847 1.27234 0.0000 Uiso
C34 C 0.40230 0.82540 1.09080 0.0000 Uiso
H36 H 0.38045 0.66882 0.87396 0.0000 Uiso
H38 H 0.45296 0.86821 1.18827 0.0000 Uiso
C40 C 0.42942 0.71205 0.98036 0.0000 Uiso
H42 H 0.45242 0.64830 1.16538 0.0000 Uiso
O44 O 0.49363 0.74015 0.76426 0.0000 Uiso
O46 O 0.52241 0.54284 0.80823 0.0000 Uiso
C48 C 0.53549 0.64552 0.69878 0.0000 Uiso
H50 H 0.59284 0.87840 0.35861 0.0000 Uiso
C52 C 0.59769 0.68354 0.47690 0.0000 Uiso
C54 C 0.61902 0.79348 0.32879 0.0000 Uiso
O56 O 0.64305 0.59583 0.38194 0.0000 Uiso
C58 C 0.68072 0.77299 0.12843 0.0000 Uiso
C60 C 0.69333 0.65184 0.16849 0.0000 Uiso
H62 H 0.71146 0.83869 -0.02933 0.0000 Uiso
C64 C 0.75182 0.57776 0.03780 0.0000 Uiso
O66 O 0.76281 0.47183 0.11564 0.0000 Uiso
O68 O 0.79434 0.64584 -0.17593 0.0000 Uiso
H70 H 0.84354 0.51213 -0.39236 0.0000 Uiso
C72 C 0.86356 0.59022 -0.29441 0.0000 Uiso
H74 H 0.85884 0.70937 -0.70877 0.0000 Uiso
H76 H 0.90485 0.56090 -0.10930 0.0000 Uiso
C78 C 0.90179 0.68213 -0.52788 0.0000 Uiso
H80 H 0.88021 0.83829 -0.30932 0.0000 Uiso
H82 H 0.95232 0.63953 -0.62637 0.0000 Uiso
C84 C 0.92908 0.79525 -0.41647 0.0000 Uiso
H86 H 0.95199 0.85922 -0.60117 0.0000 Uiso
H88 H 0.40528 0.94622 0.67171 0.0000 Uiso
O2 O -0.00658 0.26708 0.29967 0.0000 Uiso
O4 O 0.02226 0.46439 0.25624 0.0000 Uiso
C6 C 0.03533 0.36169 0.36545 0.0000 Uiso
H8 H 0.09258 0.12880 0.70594 0.0000 Uiso
C10 C 0.09757 0.32363 0.58735 0.0000 Uiso
C12 C 0.11888 0.21371 0.73558 0.0000 Uiso
O14 O 0.14306 0.41136 0.68205 0.0000 Uiso
C16 C 0.18072 0.23424 0.93564 0.0000 Uiso
C18 C 0.19342 0.35539 0.89532 0.0000 Uiso
H20 H 0.21153 0.16860 1.09331 0.0000 Uiso
C22 C 0.25202 0.42950 1.02575 0.0000 Uiso
O24 O 0.26307 0.53541 0.94766 0.0000 Uiso
O26 O 0.29451 0.36144 1.23962 0.0000 Uiso
H28 H 0.34397 0.49501 1.45634 0.0000 Uiso
C30 C 0.36385 0.41692 1.35820 0.0000 Uiso
H32 H 0.35900 0.29762 1.77222 0.0000 Uiso
H33 H 0.40514 0.44621 1.17320 0.0000 Uiso
C35 C 0.40201 0.32490 1.59164 0.0000 Uiso
H37 H 0.38029 0.16872 1.37302 0.0000 Uiso
H39 H 0.45256 0.36745 1.69051 0.0000 Uiso
C41 C 0.42921 0.21178 1.48020 0.0000 Uiso
H43 H 0.45211 0.14777 1.66489 0.0000 Uiso
O45 O 0.49353 0.24013 1.26468 0.0000 Uiso
O47 O 0.52232 0.04287 1.30776 0.0000 Uiso
C49 C 0.53542 0.14560 1.19877 0.0000 Uiso
H51 H 0.59312 0.37865 0.85964 0.0000 Uiso
C53 C 0.59767 0.18371 0.97716 0.0000 Uiso
C55 C 0.61919 0.29367 0.82963 0.0000 Uiso
O57 O 0.64297 0.09595 0.88209 0.0000 Uiso
C59 C 0.68097 0.27312 0.62963 0.0000 Uiso
C61 C 0.69339 0.15192 0.66916 0.0000 Uiso
H63 H 0.71192 0.33881 0.47250 0.0000 Uiso
C65 C 0.75184 0.07773 0.53861 0.0000 Uiso
O67 O 0.76273 -0.02821 0.61652 0.0000 Uiso
O69 O 0.79444 0.14574 0.32501 0.0000 Uiso
H71 H 0.84370 0.01193 0.10903 0.0000 Uiso
C73 C 0.86367 0.09007 0.20683 0.0000 Uiso
H75 H -0.14079 0.20870 -0.20853 0.0000 Uiso
H77 H 0.90493 0.06081 0.39207 0.0000 Uiso
C79 C -0.09800 0.18179 -0.02689 0.0000 Uiso
H81 H -0.11973 0.33850 0.18958 0.0000 Uiso
H83 H -0.04735 0.13902 -0.12420 0.0000 Uiso
C85 C -0.07080 0.29518 0.08343 0.0000 Uiso
H87 H -0.04776 0.35882 -0.10173 0.0000 Uiso