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#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/07/2000773.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000773
loop_
_publ_author_name
'Watson, W. H.'
'Kashyap, R. P.'
'Krawiec, M.'
'Marchand, A. P.'
'Lu, S.-P.'
_publ_section_title
;
 Three substituted hexahydro-5,8-dimethanonaphthalenes
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1290
_journal_page_last               1294
_journal_paper_doi               10.1107/S0108270191014877
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C12 H10 Br2 O2'
_chemical_formula_weight         346.05
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.25(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.556(2)
_cell_length_b                   25.739(10)
_cell_length_c                   7.436(5)
_cell_volume                     1169.5(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    6.846
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_F_000             672
_cod_data_source_file            hh0572.cif
_cod_data_source_block           hh0572_structure_2_of_3
_cod_original_cell_volume        1170.0(10)
_cod_database_code               2000773
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .3241(14) .4332(3) .7532(12) .040(4)
C(2) .2539(13) .3903(3) .5884(11) .032(3)
Br(2) .0910(2) .42210(10) .33390(10) .0500(10)
C(3) .4472(14) .3657(4) .5586(13) .045(4)
O(3) .5827(11) .3903(3) .5250(11) .071(4)
C(4) .4736(16) .3094(4) .5861(14) .045(4)
C(5) .3341(15) .2785(3) .6271(12) .040(4)
Br(5) .3827(2) .20660(10) .6562(2) .0580(10)
C(6) .1413(14) .2975(3) .6602(12) .040(4)
O(6) .0161(11) .2685(2) .6972(11) .069(4)
C(7) .0993(14) .3550(3) .6468(13) .034(4)
C(8) .1099(18) .3784(3) .8428(15) .047(4)
C(9) .3463(19) .3698(4) .9785(14) .056(5)
C(10) .4623(19) .4015(4) .9217(15) .051(5)
C(11) .1137(15) .4365(3) .7975(14) .047(4)
C(12) .4203(18) .4828(4) .7116(15) .061(5)
H(4) .569(10) .296(2) .561(9) ?
H(7) -.035(9) .357(2) .564(8) ?
H(8) .002(14) .364(4) .891(13) ?
H(9) .393(12) .347(3) 1.083(12) ?
H(11A) .1280 .4584 .9060 ?
H(11B) -.0109 .4473 .6885 ?
H(12A) .3149 .4998 .6024 ?
H(12B) .5490 .4749 .6838 ?
H(12C) .4585 .5052 .8220 ?
H(10) .593(10) .403(2) .962(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.590(11)
C(1) C(10) 1.495(12)
C(1) C(11) 1.532(15)
C(1) C(12) 1.503(14)
C(2) C(3) 1.504(14)
C(2) C(7) 1.536(14)
C(3) C(4) 1.465(13)
C(3) O(3) 1.189(13)
C(4) C(5) 1.327(15)
C(5) C(6) 1.457(14)
C(6) C(7) 1.503(12)
C(6) O(6) 1.213(12)
C(7) C(8) 1.555(15)
C(8) C(9) 1.528(14)
C(8) C(11) 1.534(12)
C(9) C(10) 1.287(18)
C(2) Br(2) 1.981(7)
C(5) Br(5) 1.878(8)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053500