#------------------------------------------------------------------------------
#$Date: 2024-09-04 14:01:29 +0300 (Wed, 04 Sep 2024) $
#$Revision: 3349 $
#$URL: svn://localhost/tcod/cif/30/00/01/30000104.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_30000104
loop_
_publ_author_name
'Mariela M. Nolasco'
'Pedro D. Vaz'
'Paulo Ribeiro-Claro'
_publ_section_title
;
 2,5-PBT (all-trans)
;
_journal_name_full               'Frontiers in Chemistry'
_journal_volume                  10
_journal_year                    2022
_chemical_formula_sum            'C10 H10 O5'
_space_group_IT_number           6
_space_group_name_Hall           'P -2y'
_space_group_name_H-M_alt        'P 1 m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      6
_symmetry_space_group_name_H-M   'P 1 m 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0178
_cell_angle_gamma                90.0000
_cell_formula_units_Z            1
_cell_length_a                   5.5725
_cell_length_b                   6.8616
_cell_length_c                   24.9979
_cell_volume                     955.826
_journal_article_reference       https://doi.org/10.3389/fchem.2022.1056286
_cod_data_source_file            25PBF-TTT.cif
_cod_data_source_block           25PBF-TTT_optimized_CASTEP
_cod_depositor_comments
'Releasing structure 30000104 into public domain as published material.'
_cod_original_sg_symbol_H-M      PM
_tcod_database_code              30000104
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
H2 H 0.21960 0.12974 0.64853 0.00000 Uiso 1.00
H6 H 0.67094 -0.12744 0.64081 0.00000 Uiso 1.00
H9 H 0.42422 -0.12816 0.55518 0.00000 Uiso 1.00
H12 H 0.87644 -0.12912 0.54466 0.00000 Uiso 1.00
H27 H 0.86595 -0.13014 0.14897 0.00000 Uiso 1.00
H29 H 0.41607 0.12802 0.14023 0.00000 Uiso 1.00
H32 H 0.66228 0.12904 0.05503 0.00000 Uiso 1.00
H35 H 0.21139 -0.12888 0.04591 0.00000 Uiso 1.00
H65 H 0.15885 0.37027 0.38213 0.00000 Uiso 1.00
H67 H 0.60946 0.62773 0.39328 0.00000 Uiso 1.00
H70 H 0.35729 0.62687 0.47878 0.00000 Uiso 1.00
H75 H 0.17194 0.62864 0.98581 0.00000 Uiso 1.00
H79 H 0.62323 0.37122 0.97498 0.00000 Uiso 1.00
H82 H 0.37049 0.37211 0.89052 0.00000 Uiso 1.00
H85 H 0.82007 0.37001 0.88036 0.00000 Uiso 1.00
C1 C 0.32845 0.00000 0.65767 0.00000 Uiso 1.00
O4 O 0.38756 0.00000 0.71399 0.00000 Uiso 1.00
C5 C 0.56655 0.00000 0.62801 0.00000 Uiso 1.00
C8 C 0.52976 0.00000 0.56739 0.00000 Uiso 1.00
C11 C 0.76522 0.00000 0.53651 0.00000 Uiso 1.00
C13 C 0.53540 0.00000 0.37541 0.00000 Uiso 1.00
C14 C 0.53457 0.00000 0.31898 0.00000 Uiso 1.00
C15 C 0.77170 0.00000 0.30353 0.00000 Uiso 1.00
O16 O 0.92108 0.00000 0.34703 0.00000 Uiso 1.00
C17 C 0.77299 0.00000 0.39081 0.00000 Uiso 1.00
H18 H 0.38180 0.00000 0.40217 0.00000 Uiso 1.00
H19 H 0.38064 0.00000 0.29231 0.00000 Uiso 1.00
C20 C 0.87940 0.00000 0.44441 0.00000 Uiso 1.00
O21 O 1.09227 0.00000 0.45580 0.00000 Uiso 1.00
O22 O 0.69868 0.00000 0.48070 0.00000 Uiso 1.00
C23 C 0.87691 0.00000 0.24968 0.00000 Uiso 1.00
O24 O 1.08969 0.00000 0.23829 0.00000 Uiso 1.00
O25 O 0.69544 0.00000 0.21391 0.00000 Uiso 1.00
C26 C 0.75731 0.00000 0.15784 0.00000 Uiso 1.00
C28 C 0.52013 0.00000 0.12777 0.00000 Uiso 1.00
C31 C 0.55830 0.00000 0.06721 0.00000 Uiso 1.00
C34 C 0.32151 0.00000 0.03715 0.00000 Uiso 1.00
O37 O 0.38327 0.00000 -0.01934 0.00000 Uiso 1.00
C40 C 0.54686 0.00000 0.87540 0.00000 Uiso 1.00
C41 C 0.54721 0.00000 0.81897 0.00000 Uiso 1.00
C42 C 0.30997 0.00000 0.80349 0.00000 Uiso 1.00
O43 O 0.16096 0.00000 0.84704 0.00000 Uiso 1.00
C44 C 0.30943 0.00000 0.89081 0.00000 Uiso 1.00
H45 H 0.70019 0.00000 0.90226 0.00000 Uiso 1.00
H46 H 0.70107 0.00000 0.79227 0.00000 Uiso 1.00
C47 C 0.20344 0.00000 0.94454 0.00000 Uiso 1.00
O48 O -0.01024 0.00000 0.95552 0.00000 Uiso 1.00
C49 C 0.20513 0.00000 0.74951 0.00000 Uiso 1.00
O50 O -0.00743 0.00000 0.73798 0.00000 Uiso 1.00
C51 C 0.69622 0.50000 0.49554 0.00000 Uiso 1.00
C52 C 0.50908 0.50000 0.15650 0.00000 Uiso 1.00
C53 C 0.50692 0.50000 0.21291 0.00000 Uiso 1.00
C54 C 0.26905 0.50000 0.22778 0.00000 Uiso 1.00
O55 O 0.12194 0.50000 0.18390 0.00000 Uiso 1.00
C56 C 0.27227 0.50000 0.14042 0.00000 Uiso 1.00
H57 H 0.66383 0.50000 0.13008 0.00000 Uiso 1.00
H58 H 0.65967 0.50000 0.23994 0.00000 Uiso 1.00
C59 C 0.16829 0.50000 0.08673 0.00000 Uiso 1.00
O60 O -0.04473 0.50000 0.07503 0.00000 Uiso 1.00
C61 C 0.15982 0.50000 0.28149 0.00000 Uiso 1.00
O62 O -0.05414 0.50000 0.29164 0.00000 Uiso 1.00
O63 O 0.33724 0.50000 0.31793 0.00000 Uiso 1.00
C64 C 0.26904 0.50000 0.37399 0.00000 Uiso 1.00
C66 C 0.50349 0.50000 0.40496 0.00000 Uiso 1.00
C69 C 0.46529 0.50000 0.46546 0.00000 Uiso 1.00
O72 O 0.63565 0.50000 0.54769 0.00000 Uiso 1.00
C74 C 0.28340 0.50000 0.99430 0.00000 Uiso 1.00
O77 O 0.34921 0.50000 1.05034 0.00000 Uiso 1.00
C78 C 0.51793 0.50000 0.96320 0.00000 Uiso 1.00
C81 C 0.47556 0.50000 0.90271 0.00000 Uiso 1.00
C84 C 0.71059 0.50000 0.87196 0.00000 Uiso 1.00
C86 C 0.48024 0.50000 0.71049 0.00000 Uiso 1.00
C87 C 0.48040 0.50000 0.65413 0.00000 Uiso 1.00
C88 C 0.71836 0.50000 0.63860 0.00000 Uiso 1.00
O89 O 0.86668 0.50000 0.68252 0.00000 Uiso 1.00
C90 C 0.71786 0.50000 0.72587 0.00000 Uiso 1.00
H91 H 0.32652 0.50000 0.73724 0.00000 Uiso 1.00
H92 H 0.32723 0.50000 0.62729 0.00000 Uiso 1.00
C93 C 0.82539 0.50000 0.77985 0.00000 Uiso 1.00
O94 O 1.03873 0.50000 0.79040 0.00000 Uiso 1.00
O95 O 0.64594 0.50000 0.81577 0.00000 Uiso 1.00
C96 C 0.82727 0.50000 0.58600 0.00000 Uiso 1.00
O97 O 1.03708 0.50000 0.57466 0.00000 Uiso 1.00
loop_
_atom_type_symbol
C
H
O
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
H2 C1 1.101 .
H6 C5 1.098 .
H9 C8 1.101 .
H12 C11 1.100 .
H27 C26 1.101 .
H29 C28 1.098 .
H32 C31 1.101 .
H35 C34 1.098 .
H65 C64 1.100 .
H67 C66 1.096 .
H70 C69 1.109 .
H75 C74 1.100 .
H79 C78 1.101 .
H82 C81 1.098 .
H85 C84 1.101 .
C1 H2 1.101 2
C1 O4 1.446 .
C1 C5 1.520 .
O4 C49 1.350 .
C5 H6 1.098 2
C5 C8 1.529 .
C8 H9 1.101 2
C8 C11 1.523 .
C11 H12 1.100 2
C11 O22 1.444 .
C13 C14 1.411 .
C13 C17 1.379 .
C13 H18 1.087 .
C14 C15 1.377 .
C14 H19 1.086 .
C15 O16 1.369 .
C15 C23 1.469 .
O16 C17 1.371 .
C17 C20 1.465 .
C20 O21 1.220 .
C20 O22 1.355 .
C23 O24 1.219 .
C23 O25 1.350 .
O25 C26 1.444 .
C26 H27 1.101 2
C26 C28 1.520 .
C28 H29 1.098 2
C28 C31 1.529 .
C31 H32 1.101 2
C31 C34 1.518 .
C34 H35 1.098 2
C34 O37 1.453 .
O37 C47 1.349 1_554
C40 C41 1.411 .
C40 C44 1.378 .
C40 H45 1.087 .
C41 C42 1.377 .
C41 H46 1.087 .
C42 O43 1.369 .
C42 C49 1.470 .
O43 C44 1.372 .
C44 C47 1.467 .
C47 O37 1.349 1_556
C47 O48 1.222 .
C49 O50 1.219 .
C51 C69 1.490 .
C51 O72 1.347 .
C52 C53 1.410 .
C52 C56 1.379 .
C52 H57 1.086 .
C53 C54 1.377 .
C53 H58 1.087 .
C54 O55 1.369 .
C54 C61 1.474 .
O55 C56 1.372 .
C56 C59 1.462 .
C59 O60 1.222 .
C59 O77 1.358 1_554
C61 O62 1.219 .
C61 O63 1.344 .
O63 C64 1.452 .
C64 H65 1.100 2_565
C64 C66 1.518 .
C66 H67 1.096 2_565
C66 C69 1.527 .
C69 H70 1.109 2_565
O72 C96 1.434 .
C74 H75 1.100 2_565
C74 O77 1.448 .
C74 C78 1.521 .
O77 C59 1.358 1_556
C78 H79 1.101 2_565
C78 C81 1.530 .
C81 H82 1.098 2_565
C81 C84 1.519 .
C84 H85 1.101 2_565
C84 O95 1.450 .
C86 C87 1.409 .
C86 C90 1.379 .
C86 H91 1.087 .
C87 C88 1.382 .
C87 H92 1.085 .
C88 O89 1.374 .
C88 C96 1.448 .
O89 C90 1.365 .
C90 C93 1.476 .
C93 O94 1.218 .
C93 O95 1.344 .
C96 O97 1.203 .