
###########################################################################
#
#                 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  2012  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_AJULAS
_audit_creation_date 2003-12-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD AJULAS
_database_code_depnum_ccdc_archive 'CCDC 217436'
_chemical_formula_sum 'C20 H16 N2'
_chemical_formula_moiety
;
C20 H16 N2
;
_journal_coeditor_code "IUCr CF6256"
_journal_coden_Cambridge 1370
_journal_volume 59
_journal_year 2003
_journal_page_first o910
_journal_name_full 'Acta Crystallogr.,Sect.E:Struct.Rep.Online '
loop_
_publ_author_name
"M.D.Jones"
"F.A.A.Paz"
"J.E.Davies"
"B.F.G.Johnson"
_chemical_name_systematic
;
(R)-(+)-2,2'-Diamino-1,1'-binaphthyl
;
_cell_volume   1489.730
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.268
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'methanol'
_diffrn_ambient_temperature 180
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0365
_refine_ls_wR_factor_gt 0.0365
loop_
_citation_database_id_CSD
_citation_special_details
BIRKUI "is a racemate of this entry"
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P 43 21 2'
_symmetry_Int_Tables_number 96
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-y,1/2+x,-1/4+z
4 1/2+y,1/2-x,1/4+z
5 1/2-x,1/2+y,-1/4-z
6 1/2+x,1/2-y,1/4-z
7 y,x,-z
8 -y,-x,1/2-z
_cell_length_a 7.0388(2)
_cell_length_b 7.0388(2)
_cell_length_c 30.0684(8)
_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
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.4707(3) 0.1703(2) -0.05183(5)
H1 H 0.368(2) 0.239(3) -0.0574(8)
H2 H 0.457(4) 0.0482(16) -0.0579(8)
C1 C 0.5529(2) 0.2117(2) -0.01137(5)
C2 C 0.6753(3) 0.0735(2) 0.00785(6)
H3 H 0.69700 -0.04270 -0.00740
C3 C 0.7617(2) 0.1046(3) 0.04747(6)
H4 H 0.84080 0.00900 0.05990
C4 C 0.7352(2) 0.2782(2) 0.07047(5)
C5 C 0.8226(2) 0.3122(3) 0.11225(6)
H5 H 0.89950 0.21630 0.12530
C6 C 0.7980(3) 0.4804(3) 0.13397(6)
H6 H 0.85630 0.50060 0.16210
C7 C 0.6859(3) 0.6244(3) 0.11468(6)
H7 H 0.67030 0.74210 0.12970
C8 C 0.5989(2) 0.5963(2) 0.07429(5)
H8 H 0.52440 0.69520 0.06170
C9 C 0.6186(2) 0.4215(2) 0.05104(5)
C10 C 0.5244(2) 0.3859(2) 0.00963(5)
C10F C 0.3859(2) 0.5244(2) -0.00963(5)
C1F C 0.2117(2) 0.5529(2) 0.01137(5)
N1F N 0.1703(3) 0.4707(2) 0.05183(5)
H1F H 0.239(2) 0.368(3) 0.0574(8)
H2F H 0.0482(40) 0.4570(16) 0.0579(8)
C2F C 0.0735(3) 0.6753(2) -0.00785(6)
H3F H -0.04270 0.69700 0.00740
C3F C 0.1046(2) 0.7617(3) -0.04747(6)
H4F H 0.00900 0.84080 -0.05990
C4F C 0.2782(2) 0.7352(2) -0.07047(5)
C5F C 0.3122(2) 0.8226(3) -0.11225(6)
H5F H 0.21630 0.89950 -0.12530
C6F C 0.4804(3) 0.7980(3) -0.13397(6)
H6F H 0.50060 0.85630 -0.16210
C7F C 0.6244(3) 0.6859(3) -0.11468(6)
H7F H 0.74210 0.67030 -0.12970
C8F C 0.5963(2) 0.5989(2) -0.07429(5)
H8F H 0.69520 0.52440 -0.06170
C9F C 0.4215(2) 0.6186(2) -0.05104(5)
#END
