
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
###########################################################################
#
#  This CIF contains data generated directly from one or more entries in
#  the Cambridge Structural Database and will include bibliographic, 
#  chemical, crystal, experimental, refinement, and atomic coordinate data,
#  as available.
#     
#  Copyright  2013  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_QQQFBG01
_audit_creation_date 2002-05-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QQQFBG01
_database_code_depnum_ccdc_archive 'CCDC 180807'
_chemical_formula_sum 'C10 H22'
_chemical_formula_moiety
;
C10 H22
;
_journal_coeditor_code "IUCr CF6142"
_journal_coden_Cambridge 1370
_journal_volume 58
_journal_year 2002
_journal_page_first o196
_journal_name_full 'Acta Crystallogr.,Sect.E:Struct.Rep.Online '
loop_
_publ_author_name
"A.D.Bond"
"J.E.Davies"
_chemical_name_systematic
;
n-Decane
;
_chemical_melting_point 243
_cell_volume    253.846
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 0.931
_exptl_crystal_description 'cylinder'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0541
_refine_ls_wR_factor_gt 0.0541
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 4.1741(4)
_cell_length_b 4.7239(6)
_cell_length_c 13.5066(15)
_cell_angle_alpha 85.974(1)
_cell_angle_beta 81.463(7)
_cell_angle_gamma 74.652(6)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.8145(4) 0.2469(3) 0.9022(1)
H1 H 1.032(5) 0.112(4) 0.8816(13)
H2 H 0.659(4) 0.132(4) 0.9203(13)
H3 H 0.822(5) 0.348(4) 0.9652(15)
C2 C 0.7018(3) 0.4660(3) 0.81807(9)
H4 H 0.865(4) 0.588(3) 0.8014(11)
H5 H 0.485(4) 0.594(3) 0.8401(11)
C3 C 0.6817(3) 0.3198(2) 0.72290(8)
H6 H 0.899(4) 0.184(3) 0.7009(11)
H7 H 0.523(4) 0.199(3) 0.7389(11)
C4 C 0.5746(3) 0.5375(2) 0.63783(8)
H8 H 0.737(4) 0.654(3) 0.6228(11)
H9 H 0.358(4) 0.671(3) 0.6601(11)
C5 C 0.5523(3) 0.3915(2) 0.54273(8)
H10 H 0.767(4) 0.255(3) 0.5210(11)
H11 H 0.390(4) 0.270(3) 0.5587(12)
C5A C 0.4477(3) 0.6085(2) 0.45727(8)
C4A C 0.4254(3) 0.4625(2) 0.36217(8)
C3A C 0.3183(3) 0.6802(2) 0.27710(8)
C2A C 0.2982(3) 0.5340(3) 0.18193(9)
C1A C 0.1855(4) 0.7531(3) 0.0978(1)
H1A H -0.032(5) 0.888(4) 0.1184(13)
H2A H 0.341(4) 0.868(4) 0.0797(13)
H3A H 0.178(5) 0.652(4) 0.0348(15)
H4A H 0.135(4) 0.412(3) 0.1986(11)
H5A H 0.515(4) 0.406(3) 0.1599(11)
H6A H 0.101(4) 0.816(3) 0.2991(11)
H7A H 0.477(4) 0.801(3) 0.2611(11)
H8A H 0.263(4) 0.346(3) 0.3772(11)
H9A H 0.642(4) 0.329(3) 0.3399(11)
H10A H 0.233(4) 0.745(3) 0.4790(11)
H11A H 0.610(4) 0.730(3) 0.4413(12)
#END
