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Germain Clavier
python-tools
Commits
bc3fc88f
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bc3fc88f
authored
Feb 14, 2022
by
Germain Clavier
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GitHub
Feb 14, 2022
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Delete Catechol.cif
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###########################################################################
#
# Cambridge Crystallographic Data Centre
# CCDC
# #
###########################################################################
#
# This CIF contains data generated directly from an entry in the Cambridge
# Structural Database and will include bibliographic, chemical, crystal,
# experimental, refinement, and atomic coordinate data, as available.
#
# Copyright 2004 The Cambridge Crystallographic Data Centre
#
# This CIF is provided on the understanding that it is used for bona fide
# research purposes only. It may contain copyright material of the CCDC
# or of third parties, and may not be copied or further disseminated in
# any form, whether machine-readable or not, except for the purpose of
# generating routine backup copies on your local computer system.
#
# For further information about the CCDC, data deposition and data
# retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely
# download Mercury and enCIFer from this site to visualise CIF-encoded
# structures and to carry out CIF format checking respectively.
#
###########################################################################
data_CSD_CIF_CATCOL12
_audit_creation_date 1971-12-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CATCOL12
_chemical_formula_sum 'C6 H6 O2'
_chemical_formula_moiety
;
C6 H6 O2
;
_journal_coden_Cambridge 107
_journal_volume 27
_journal_year 1971
_journal_page_first 1684
_journal_name_full 'Acta Crystallogr.,Sect.B:Struct.Crystallogr.Cryst.Chem. '
loop_
_publ_author_name
"H.Wunderlich"
"D.Mootz"
_chemical_name_systematic
;
Catechol
;
_cell_volume 534.860
_exptl_crystal_density_diffrn 1.367
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.038
_refine_ls_wR_factor_gt 0.038
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 10.082(1)
_cell_length_b 5.518(2)
_cell_length_c 10.943(1)
_cell_angle_alpha 90
_cell_angle_beta 118.53(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.20
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.17583 -0.63274 0.11066
C2 C 0.18131 -0.64437 -0.01378
C3 C 0.27802 -0.49555 -0.03524
C4 C 0.36775 -0.33027 0.06580
C5 C 0.36167 -0.31734 0.18948
C6 C 0.26589 -0.46879 0.21175
H1 H 0.07540 -0.74530 0.19570
H2 H 0.04090 -0.88110 -0.09410
H3 H 0.28080 -0.50620 -0.12580
H4 H 0.43450 -0.22260 0.04820
H5 H 0.41980 -0.19670 0.25700
H6 H 0.25820 -0.46590 0.29980
O1 O 0.07706 -0.78636 0.12498
O2 O 0.08890 -0.79810 -0.11806
#END
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