
###########################################################################
#
#                 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  2007  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_DOXSIS
_audit_creation_date 1987-04-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DOXSIS
_chemical_formula_sum 'C10 H15 I1 N2'
_chemical_formula_moiety
;
C10 H15 N2 1+,I1 1-
;
_journal_coeditor_code "IUCr A25881"
_journal_coden_Cambridge 591
_journal_volume 42
_journal_year 1986
_journal_page_first 853
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"R.B.Barlow"
"J.A.K.Howard"
"O.Johnson"
_chemical_name_systematic
;
1-Methyl-2-(3-pyridyl)-1H-pyrrolidinium iodide
;
_chemical_name_common
;
Nicotine monohydrogen iodide
;
_chemical_melting_point 349.3
_cell_volume   1153.148
_exptl_crystal_density_diffrn 1.68
_exptl_special_details
;
Melting point range 349.3-350.9K

;
_diffrn_ambient_temperature 200
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.018
_refine_ls_wR_factor_gt 0.018
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
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,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a 13.705(2)
_cell_length_b 9.974(1)
_cell_length_c 8.436(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.1155(1) 0.1565(1) 0.0421(1)
N1 N 0.3907(2) -0.5391(3) 1.2153(3)
C1 C 0.4191(2) -0.4122(3) 1.1922(4)
C2 C 0.3922(2) -0.3352(3) 1.0613(3)
C3 C 0.3337(2) -0.3937(3) 0.9462(4)
C4 C 0.3050(2) -0.5263(3) 0.9662(4)
C5 C 0.3345(2) -0.5937(3) 1.1027(4)
C6 C 0.4261(2) -0.1910(3) 1.0549(4)
C7 C 0.3467(3) -0.0843(3) 1.0370(5)
C8 C 0.3985(2) 0.0375(3) 0.9634(5)
C9 C 0.4981(2) -0.0125(3) 0.9074(3)
N2 N 0.4905(2) -0.1631(2) 0.9126(3)
C10 C 0.5864(2) -0.2333(3) 0.9171(4)
H1 H 0.4563(25) -0.3743(38) 1.2780(51)
H2 H 0.3201(22) -0.3483(29) 0.8494(37)
H3 H 0.2705(24) -0.5691(33) 0.8893(41)
H4 H 0.3116(24) -0.6954(32) 1.1143(41)
H5 H 0.4666(21) -0.1771(30) 1.1473(37)
H6 H 0.2946(29) -0.1152(37) 0.9792(49)
H7 H 0.3112(32) -0.0648(45) 1.1401(55)
H8 H 0.3655(33) 0.0699(46) 0.8896(59)
H9 H 0.4109(28) 0.1099(40) 1.0549(48)
H10 H 0.5139(24) 0.0119(31) 0.8002(39)
H11 H 0.5470(27) 0.0115(38) 0.9728(48)
H12 H 0.4569(24) -0.1869(38) 0.8215(46)
H13 H 0.6180(26) -0.2027(40) 1.0202(46)
H14 H 0.5754(26) -0.3324(33) 0.9242(42)
H15 H 0.6174(35) -0.2106(54) 0.8366(62)
#END
