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#$Date: 2018-01-30 16:30:45 +0200 (Tue, 30 Jan 2018) $
#$Revision: 205898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/11/2001107.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_2001107
loop_
_publ_author_name
'Kojić-Prodić, B.'
'Luić, M.'
'Nigović, B.'
'Duddeck, H.'
'Rosenbaum, D.'
_publ_section_title
;
 Structure of 3,5-di-tert-butyl-10-iodoprotoadamantane
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              131
_journal_page_last               133
_journal_paper_doi               10.1107/S0108270191007758
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C18 H31 I'
_chemical_formula_weight         374.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.87(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0950(10)
_cell_length_b                   7.0870(10)
_cell_length_c                   14.149(2)
_cell_volume                     868.0(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.81
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             384
_cod_data_source_file            ha0064.cif
_cod_data_source_block           ha0064a
_cod_original_cell_volume        867.9(2)
_cod_original_formula_sum        'C18 H31 I1'
_cod_database_code               2001107
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I .89120(4) 1.3452 .68360(3)
C1 1.0870(5) 1.0502(8) .6154(3)
C2 1.1800(4) .8643(9) .6289(3)
C3 1.3381(4) .9080(6) .7074(3)
C4 1.3395(4) .8259(7) .8084(2)
C5 1.1932(4) .8729(7) .8354(2)
C6 1.1449(5) 1.0798(7) .8042(3)
C7 1.2865(5) 1.1953(7) .8012(3)
C8 1.3382(5) 1.1301(6) .7133(3)
C9 1.2131(6) 1.1918(8) .6187(3)
C10 1.0219(5) 1.0812(7) .7021(3)
C11 1.4789(4) .8306(9) .6764(3)
C12 1.4954(5) .9262(9) .5826(3)
C13 1.6323(4) .8580(10) .7593(3)
C14 1.4576(6) .6166(8) .6535(4)
C15 1.2017(4) .8313(9) .9448(2)
C16 1.0371(4) .8390(10) .9532(3)
C17 1.3062(6) .9634(9) 1.0197(3)
C18 1.2586(5) .6271(8) .9697(3)
H11 .998(4) 1.057(7) .554(3)
H21 1.195(4) .825(8) .566(3)
H22 1.119(5) .765(6) .645(3)
H41 1.429(3) .870(6) .858(2)
H42 1.350(5) .686(8) .805(3)
H51 1.115 .789 .798
H61 1.103 1.135 .852
H71 1.265(3) 1.325(6) .795(2)
H72 1.370(4) 1.175(6) .859(3)
H81 1.439(5) 1.173(7) .715(3)
H91 1.180(4) 1.320(8) .618(3)
H92 1.247(5) 1.176(7) .554(3)
H101 .942(6) .975(9) .698(4)
H121 1.588(4) .877(9) .568(3)
H122 1.504(4) 1.070(7) .594(3)
H123 1.403(5) .905(8) .526(3)
H131 1.715 .810 .738
H133 1.649 .988 .774
H141 1.543 .571 .635
H142 1.365 .596 .601
H143 1.452 .552 .711
H161 1.040(4) .814(7) 1.022(3)
H162 .967(5) .741(7) .908(3)
H163 .996(5) .952(8) .939(3)
H171 1.303(5) .934(8) 1.088(3)
H172 1.262(5) 1.105(7) 1.009(3)
H173 1.410(5) .975(7) 1.016(3)
H181 1.264 .599 1.036
H182 1.358 .612 .961
H183 1.188 .543 .926
