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#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/11/2101123.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_2101123
loop_
_publ_author_name
'Gerson, A. R.'
'Nyburg, S. C.'
_publ_section_title
;
 Structures of two binary n-alkane solid solutions
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              252
_journal_page_last               256
_journal_paper_doi               10.1107/S0108768193009504
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C50 H104'
_chemical_formula_sum            'C50 H104'
_chemical_formula_weight         345.39
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90.02(2)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                89.95(3)
_cell_formula_units_Z            4
_cell_length_a                   4.9920(10)
_cell_length_b                   7.503(3)
_cell_length_c                   67.448(8)
_cell_volume                     2526.3(12)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_cod_data_source_file            li0147.cif
_cod_data_source_block           li0147a
_cod_original_cell_volume        2526.3
_cod_database_code               2101123
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .82(3) .20(2) .245(2)
C(2) .72(2) .302(9) .2260(9)
C(3) .820(10) .166(7) .2082(6)
C(4) .692(6) .239(5) .1875(4)
C(5) .816(6) .150(5) .1705(4)
C(6) .704(6) .223(5) .1517(4)
C(7) .811(6) .134(5) .1319(4)
C(8) .693(6) .221(5) .1128(4)
C(9) .818(6) .141(5) .0940(4)
C(10) .695(6) .222(5) .0763(4)
C(11) .813(6) .133(5) .0572(4)
C(12) .705(6) .225(5) .0372(4)
C(13) .819(6) .132(4) .0189(4)
C(14) .688(7) .213 .0000
H(1A) .722 .053 .246
H(1B) 1.008 .191 .247
H(1C) .719 .230 .255
H(2A) .527 .278 .226
H(2B) .758 .440 .228
H(2C) .811 .238 .237
H(3A) .827 .036 .210
H(3B) 1.010 .210 .208
H(3C) .701 .238 .217
H(4A) .783 .354 .183
H(4B) .494 .243 .188
H(4C) .768 .190 .201
H(5A) .734 .027 .172
H(5B) .997 .093 .169
H(6A) .510 .185 .151
H(6B) .722 .355 .154
H(7A) .772 .007 .131
H(7B) 1.006 .168 .133
H(8A) .790 .338 .111
H(8B) .499 .244 .112
H(9A) .747 .017 .095
H(9B) 1.006 .093 .093
H(10A) .495 .207 .075
H(10B) .735 .351 .078
H(11A) .990 .194 .057
H(11B) .806 -.001 .057
H(12A) .766 .350 .035
H(12B) .509 .207 .037
H(13A) .754 .007 .020
H(13B) 1.015 .109 .019
H(14A) .734 .344 .000
H(14B) .495 .204 .000
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(1) C(2) C(3) 99(7)
C(2) C(3) C(4) 107(4)
C(3) C(4) C(5) 110(3)
C(4) C(5) C(6) 109(3)
C(5) C(6) C(7) 115(3)
C(6) C(7) C(8) 112(3)
C(7) C(8) C(9) 111(3)
C(8) C(9) C(10) 109(3)
C(9) C(10) C(11) 109(3)
C(10) C(11) C(12) 112(2)
C(11) C(12) C(13) 111(2)
C(12) C(13) C(14) 110(2)
C(13) C(14) C(13)' 112(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.5(2)
C(2) C(3) 1.62(5)
C(3) C(4) 1.66(8)
C(4) C(5) 1.46(4)
C(5) C(6) 1.49(4)
C(6) C(7) 1.59(4)
C(7) C(8) 1.56(4)
C(8) C(9) 1.54(4)
C(9) C(10) 1.47(4)
C(10) C(11) 1.57(4)
C(11) C(12) 1.61(4)
C(12) C(13) 1.53(4)
C(13) C(14) 1.53(3)
