
###########################################################################
#
#                 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  2010  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_CIGSUH
_audit_creation_date 2007-10-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CIGSUH
_database_code_depnum_ccdc_archive 'CCDC 275435'
_chemical_formula_sum 'C19 H14 N2 O2'
_chemical_formula_moiety
;
C19 H14 N2 O2
;
_journal_coden_Cambridge 1290
_journal_year 2007
_journal_page_first 2734
_journal_name_full 'Eur.J.Inorg.Chem. '
loop_
_publ_author_name
"M.Lepeltier"
"T.K.-M.Lee"
"K.K.-W.Lo"
"L.Toupet"
"H.Le Bozec"
"V.Guerchais"
_chemical_name_systematic
;
4-(4-Nitrostyryl)-2-phenylpyridine
;
_cell_volume    719.856
_exptl_crystal_colour 'green-yellow'
_exptl_special_details
;
Study temperature given as 120 K and 293 K in the cif

;
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'toluene/pentane'
_diffrn_ambient_temperature 120
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0417
_refine_ls_wR_factor_gt 0.0417
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 5.8871(2)
_cell_length_b 16.4674(6)
_cell_length_c 7.4517(3)
_cell_angle_alpha 90
_cell_angle_beta 94.816(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.6546(3) -0.40461(13) 0.9686(3)
O2 O 0.3564(3) -0.47935(11) 0.9091(3)
N1 N -0.4748(3) 0.14268(12) 0.5904(3)
N2 N 0.4532(3) -0.41353(11) 0.9131(3)
C1 C 0.0261(4) 0.25973(14) 0.7804(3)
H1 H 0.13830 0.21990 0.79150
C2 C 0.0811(4) 0.33974(15) 0.8286(3)
H2 H 0.22960 0.35280 0.87130
C3 C -0.0840(4) 0.39976(14) 0.8130(3)
H3 H -0.04770 0.45290 0.84620
C4 C -0.3047(4) 0.37959(14) 0.7472(3)
H4 H -0.41660 0.41960 0.73650
C5 C -0.3594(4) 0.30032(15) 0.6972(3)
H5 H -0.50690 0.28800 0.65090
C6 C -0.1961(4) 0.23907(13) 0.7156(3)
C7 C -0.2630(4) 0.15359(14) 0.6710(3)
C8 C -0.1176(4) 0.08818(13) 0.7142(3)
H6 H 0.02700 0.09770 0.77050
C9 C -0.1864(4) 0.00907(13) 0.6740(3)
C10 C -0.4067(4) -0.00174(15) 0.5916(3)
H7 H -0.46220 -0.05350 0.56330
C11 C -0.5393(4) 0.06586(16) 0.5533(3)
H8 H -0.68480 0.05770 0.49760
C12 C -0.0305(4) -0.05894(14) 0.7223(3)
H9 H 0.10560 -0.04700 0.78970
C13 C -0.0697(4) -0.13669(14) 0.6766(3)
H10 H -0.20170 -0.14740 0.60290
C14 C 0.0741(4) -0.20640(14) 0.7311(3)
C15 C -0.0155(4) -0.28445(13) 0.7043(3)
H11 H -0.15990 -0.29080 0.64520
C16 C 0.1074(4) -0.35281(13) 0.7644(3)
H12 H 0.04520 -0.40450 0.74910
C17 C 0.3237(4) -0.34199(14) 0.8473(3)
C18 C 0.4223(4) -0.26554(13) 0.8709(3)
H13 H 0.56990 -0.26000 0.92460
C19 C 0.2973(4) -0.19801(14) 0.8131(3)
H14 H 0.36110 -0.14660 0.82850
#END
