
###########################################################################
#
#                 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_QQQFAY01
_audit_creation_date 1999-06-30
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QQQFAY01
_database_code_depnum_ccdc_archive 'CCDC 103192'
_chemical_formula_sum 'C9 H20'
_chemical_formula_moiety
;
C9 H20
;
_journal_coden_Cambridge 179
_journal_volume 38
_journal_year 1999
_journal_page_first 988
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"R.Boese"
"D.Blaeser"
"H.-C.Weiss"
_chemical_name_systematic
;
n-Nonane
;
_chemical_melting_point 219.5
_cell_volume    456.958
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 0.932
_exptl_crystal_description 'cylindric'
_diffrn_ambient_temperature 90
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0468
_refine_ls_wR_factor_gt 0.0468
_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 4.1180(12)
_cell_length_b 4.674(2)
_cell_length_c 24.693(9)
_cell_angle_alpha 86.27(3)
_cell_angle_beta 87.80(3)
_cell_angle_gamma 74.52(3)
_cell_formula_units_Z 2
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 0.6218(4) 0.7184(4) 0.05799(6)
H1 H 0.4069(49) 0.8613(42) 0.0455(8)
H2 H 0.7802(45) 0.8287(37) 0.0649(7)
H3 H 0.7147(46) 0.5934(40) 0.0292(8)
C2 C 0.5526(3) 0.5363(3) 0.10804(5)
H4 H 0.3951(41) 0.4175(33) 0.0999(7)
H5 H 0.7635(42) 0.3846(36) 0.1196(7)
C3 C 0.4059(3) 0.7260(3) 0.15541(5)
H6 H 0.1944(41) 0.8719(34) 0.1443(6)
H7 H 0.5636(40) 0.8423(33) 0.1632(6)
C4 C 0.3325(3) 0.5485(3) 0.20599(5)
H8 H 0.1751(38) 0.4275(31) 0.1977(6)
H9 H 0.5429(40) 0.4000(34) 0.2172(6)
C5 C 0.1866(3) 0.7405(3) 0.25310(5)
H10 H -0.0282(41) 0.8889(33) 0.2427(6)
H11 H 0.3460(41) 0.8574(34) 0.2610(7)
C6 C 0.1137(3) 0.5641(3) 0.30389(5)
H12 H -0.043(4) 0.4439(33) 0.2951(6)
H13 H 0.3232(43) 0.4143(36) 0.3161(7)
C7 C -0.0353(3) 0.7570(3) 0.35067(5)
H14 H -0.2539(41) 0.9019(34) 0.3394(7)
H15 H 0.1193(38) 0.8764(32) 0.3586(6)
C8 C -0.1067(3) 0.5817(3) 0.40151(5)
H16 H -0.2586(39) 0.4601(33) 0.3929(7)
H17 H 0.1032(44) 0.4435(35) 0.4135(7)
C9 C -0.2621(4) 0.7779(3) 0.44752(6)
H18 H -0.4782(44) 0.9187(37) 0.4365(7)
H19 H -0.1193(44) 0.8977(36) 0.4582(7)
H20 H -0.3169(47) 0.6631(41) 0.4799(8)
#END
