###########################################################################
#
#                 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  2014  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.
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data_CSD_CIF_NAPHTA31
_audit_creation_date 2007-04-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NAPHTA31
_database_code_depnum_ccdc_archive 'CCDC 600182'
_chemical_formula_sum 'C10 H8'
_chemical_formula_moiety
;
C10 H8
;
_journal_coden_Cambridge 1277
_journal_volume 110
_journal_year 2006
_journal_page_first 11695
_journal_name_full 'J.Phys.Chem.A '
loop_
_publ_author_name
"S.C.Capelli"
"A.Albinati"
"S.A.Mason"
"B.T.M.Willis"
_chemical_name_systematic
;
Naphthalene
;
_chemical_melting_point 353.5
_cell_volume    340.414
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.249
_exptl_crystal_description 'prismatic'
_exptl_crystal_preparation 'ethanol'
_diffrn_ambient_temperature 5
_diffrn_radiation_probe 'neutron radiation'
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0234
_refine_ls_wR_factor_gt 0.0234
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/a'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,z
_cell_length_a 8.080(5)
_cell_length_b 5.933(2)
_cell_length_c 8.632(5)
_cell_angle_alpha 90
_cell_angle_beta 124.65(4)
_cell_angle_gamma 90
_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
C C 0.08204(11) 0.01958(13) 0.32967(10)
C C 0.11273(10) 0.16446(12) 0.22365(10)
C C 0.04794(10) 0.10586(12) 0.03737(10)
C C 0.07703(10) 0.25270(13) -0.0752(1)
C C -0.01398(10) -0.19113(13) 0.25482(10)
H H 0.1314(3) 0.0679(3) 0.4712(2)
H H 0.1861(3) 0.3260(3) 0.2792(2)
H H 0.1509(3) 0.4147(3) -0.0168(3)
H H -0.0388(3) -0.3040(3) 0.3387(2)
C C -0.08204(11) -0.01958(13) -0.32967(10)
C C -0.11273(10) -0.16446(12) -0.22365(10)
C C -0.04794(10) -0.10586(12) -0.03737(10)
C C -0.07703(10) -0.25270(13) 0.0752(1)
C C 0.01398(10) 0.19113(13) -0.25482(10)
H H -0.1314(3) -0.0679(3) -0.4712(2)
H H -0.1861(3) -0.3260(3) -0.2792(2)
H H -0.1509(3) -0.4147(3) 0.0168(3)
H H 0.0388(3) 0.3040(3) -0.3387(2)
#END