#------------------------------------------------------------------------------
#$Date: 2022-12-06 23:17:20 +0200 (Tue, 06 Dec 2022) $
#$Revision: 1888 $
#$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-PBF (all-trans)
;
_journal_name_full               'Frontiers in Chemistry, 06 December 2022'
_journal_page_first              10.3389/fchem.2022.1056286
_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
_cod_data_source_file            30000104.cif
_cod_data_source_block           30000104
_cod_depositor_comments
;Including coordinates

 Adding coordinates

 Publications details added (Journal name, DOI)
;
_cod_original_sg_symbol_H-M      PM
_cod_hold_until_date             2023-02-30
_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_thermal_displace_type
C1 C 0.32845 0.00000 0.65767 0.0000 Uiso
C11 C 0.76522 0.00000 0.53651 0.0000 Uiso
C13 C 0.53540 0.00000 0.37541 0.0000 Uiso
C14 C 0.53457 0.00000 0.31898 0.0000 Uiso
C15 C 0.77170 0.00000 0.30353 0.0000 Uiso
C17 C 0.77299 0.00000 0.39081 0.0000 Uiso
C20 C 0.87940 0.00000 0.44441 0.0000 Uiso
C23 C 0.87691 0.00000 0.24968 0.0000 Uiso
C26 C 0.75731 0.00000 0.15784 0.0000 Uiso
C28 C 0.52013 0.00000 0.12777 0.0000 Uiso
C31 C 0.55830 0.00000 0.06721 0.0000 Uiso
C34 C 0.32151 0.00000 0.03715 0.0000 Uiso
C40 C 0.54686 0.00000 0.87540 0.0000 Uiso
C41 C 0.54721 0.00000 0.81897 0.0000 Uiso
C42 C 0.30997 0.00000 0.80349 0.0000 Uiso
C44 C 0.30943 0.00000 0.89081 0.0000 Uiso
C47 C 0.20344 0.00000 0.94454 0.0000 Uiso
C49 C 0.20513 0.00000 0.74951 0.0000 Uiso
C5 C 0.56655 0.00000 0.62801 0.0000 Uiso
C51 C 0.69622 0.50000 0.49554 0.0000 Uiso
C52 C 0.50908 0.50000 0.15650 0.0000 Uiso
C53 C 0.50692 0.50000 0.21291 0.0000 Uiso
C54 C 0.26905 0.50000 0.22778 0.0000 Uiso
C56 C 0.27227 0.50000 0.14042 0.0000 Uiso
C59 C 0.16829 0.50000 1.08673 0.0000 Uiso
C61 C 0.15982 0.50000 0.28149 0.0000 Uiso
C64 C 0.26904 0.50000 0.37399 0.0000 Uiso
C66 C 0.50349 0.50000 0.40496 0.0000 Uiso
C69 C 0.46529 0.50000 0.46546 0.0000 Uiso
C74 C 0.28340 0.50000 0.99430 0.0000 Uiso
C78 C 0.51793 0.50000 0.96320 0.0000 Uiso
C8 C 0.52976 0.00000 0.56739 0.0000 Uiso
C81 C 0.47556 0.50000 0.90271 0.0000 Uiso
C84 C 0.71059 0.50000 0.87196 0.0000 Uiso
C86 C 0.48024 0.50000 0.71049 0.0000 Uiso
C87 C 0.48040 0.50000 0.65413 0.0000 Uiso
C88 C 0.71836 0.50000 0.63860 0.0000 Uiso
C90 C 0.71786 0.50000 0.72587 0.0000 Uiso
C93 C 0.82539 0.50000 0.77985 0.0000 Uiso
C96 C 0.82727 0.50000 0.58600 0.0000 Uiso
H12 H 0.87644 0.12912 0.54466 0.0000 Uiso
H18 H 0.38180 0.00000 0.40217 0.0000 Uiso
H19 H 0.38064 0.00000 0.29231 0.0000 Uiso
H2 H 0.21960 0.12974 0.64853 0.0000 Uiso
H27 H 0.86595 0.13014 0.14897 0.0000 Uiso
H29 H 0.41607 0.12802 0.14023 0.0000 Uiso
H32 H 0.66228 0.12904 0.05503 0.0000 Uiso
H35 H 0.21139 0.12888 0.04591 0.0000 Uiso
H45 H 0.70019 0.00000 0.90226 0.0000 Uiso
H46 H 0.70107 0.00000 0.79227 0.0000 Uiso
H57 H 0.66383 0.50000 0.13008 0.0000 Uiso
H58 H 0.65967 0.50000 0.23994 0.0000 Uiso
H6 H 0.67094 0.12744 0.64081 0.0000 Uiso
H65 H 0.15885 0.37027 0.38213 0.0000 Uiso
H67 H 0.60946 0.62773 0.39328 0.0000 Uiso
H70 H 0.35729 0.37313 0.47878 0.0000 Uiso
H75 H 0.17194 0.37136 0.98581 0.0000 Uiso
H79 H 0.62323 0.37122 0.97498 0.0000 Uiso
H82 H 0.37049 0.62789 0.89052 0.0000 Uiso
H85 H 0.82007 0.37001 0.88036 0.0000 Uiso
H9 H 0.42422 0.12816 0.55518 0.0000 Uiso
H91 H 0.32652 0.50000 0.73724 0.0000 Uiso
H92 H 0.32723 0.50000 0.62729 0.0000 Uiso
O16 O 0.92108 0.00000 0.34703 0.0000 Uiso
O21 O 1.09227 0.00000 0.45580 0.0000 Uiso
O22 O 0.69868 0.00000 0.48070 0.0000 Uiso
O24 O 1.08969 0.00000 0.23829 0.0000 Uiso
O25 O 0.69544 0.00000 0.21391 0.0000 Uiso
O37 O 0.38327 0.00000 -0.01934 0.0000 Uiso
O4 O 0.38756 0.00000 0.71399 0.0000 Uiso
O43 O 0.16096 0.00000 0.84704 0.0000 Uiso
O48 O -0.01024 0.00000 0.95552 0.0000 Uiso
O50 O -0.00743 0.00000 0.73798 0.0000 Uiso
O55 O 0.12194 0.50000 0.18390 0.0000 Uiso
O60 O -0.04473 0.50000 0.07503 0.0000 Uiso
O62 O -0.05414 0.50000 0.29164 0.0000 Uiso
O63 O 0.33724 0.50000 0.31793 0.0000 Uiso
O72 O 0.63565 0.50000 0.54769 0.0000 Uiso
O77 O 0.34921 0.50000 1.05034 0.0000 Uiso
O89 O 0.86668 0.50000 0.68252 0.0000 Uiso
O94 O 1.03873 0.50000 0.79040 0.0000 Uiso
O95 O 0.64594 0.50000 0.81577 0.0000 Uiso
O97 O 1.03708 0.50000 0.57466 0.0000 Uiso
loop_
_atom_type_symbol
C
H
O