#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202417.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2202417
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o910
_journal_page_last  o912
_publ_section_title
;
(R)-(+)-2,2'-Diamino-1,1'-binaphthyl
;
loop_
_publ_author_name
  'Jones, Matthew D.'
  'Almeida Paz, Filipe A.'
  'Davies, John E.'
  'Johnson, Brian F. G.'
_chemical_formula_moiety  'C20 H16 N2'
_chemical_formula_sum  'C20 H16 N2'
_chemical_formula_iupac  'C20 H16 N2'
_chemical_formula_weight  284.35
_symmetry_cell_setting  Tetragonal
_symmetry_space_group_name_H-M  'P 43 21 2'
_symmetry_space_group_name_Hall  'P 4nw 2abw'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  '-y+1/2, x+1/2, z+3/4'
  'y+1/2, -x+1/2, z+1/4'
  '-x+1/2, y+1/2, -z+3/4'
  'x+1/2, -y+1/2, -z+1/4'
  'y, x, -z'
  '-y, -x, -z+1/2'
_cell_length_a  7.0388(2)
_cell_length_b  7.0388(2)
_cell_length_c  30.0684(8)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1489.73(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  1.268
_diffrn_ambient_temperature  180(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  N1 0.4707(3) 0.1703(2) -0.05183(5) 0.0366(4) Uani d D 1 . . N
  H1A 0.368(2) 0.239(3) -0.0574(8) 0.053(7) Uiso d D 1 . . H
  H1B 0.457(4) 0.0482(16) -0.0579(8) 0.067(8) Uiso d D 1 . . H
  C1 0.5529(2) 0.2117(2) -0.01137(5) 0.0257(4) Uani d . 1 . . C
  C2 0.6753(3) 0.0735(2) 0.00785(6) 0.0319(4) Uani d . 1 . . C
  H2 0.6970 -0.0427 -0.0074 0.038 Uiso calc R 1 . . H
  C3 0.7617(2) 0.1046(3) 0.04747(6) 0.0303(4) Uani d . 1 . . C
  H3 0.8408 0.0090 0.0599 0.036 Uiso calc R 1 . . H
  C4 0.7352(2) 0.2782(2) 0.07047(5) 0.0239(4) Uani d . 1 . . C
  C5 0.8226(2) 0.3122(3) 0.11225(6) 0.0291(4) Uani d . 1 . . C
  H5 0.8995 0.2163 0.1253 0.035 Uiso calc R 1 . . H
  C6 0.7980(3) 0.4804(3) 0.13397(6) 0.0335(4) Uani d . 1 . . C
  H6 0.8563 0.5006 0.1621 0.040 Uiso calc R 1 . . H
  C7 0.6859(3) 0.6244(3) 0.11468(6) 0.0328(4) Uani d . 1 . . C
  H7 0.6703 0.7421 0.1297 0.039 Uiso calc R 1 . . H
  C8 0.5989(2) 0.5963(2) 0.07429(5) 0.0260(4) Uani d . 1 . . C
  H8 0.5244 0.6952 0.0617 0.031 Uiso calc R 1 . . H
  C9 0.6186(2) 0.4215(2) 0.05104(5) 0.0210(3) Uani d . 1 . . C
  C10 0.5244(2) 0.3859(2) 0.00963(5) 0.0212(3) Uani d . 1 . . C
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  N1 0.0516(11) 0.0268(8) 0.0314(8) 0.0000(8) -0.0124(8) -0.0075(7)
  C1 0.0293(9) 0.0236(8) 0.0243(8) -0.0021(7) -0.0017(7) 0.0004(6)
  C2 0.0396(10) 0.0226(8) 0.0335(8) 0.0059(8) 0.0008(8) -0.0021(7)
  C3 0.0290(9) 0.0280(9) 0.0339(9) 0.0064(7) -0.0016(8) 0.0076(8)
  C4 0.0194(7) 0.0292(8) 0.0231(8) -0.0022(6) 0.0005(6) 0.0066(7)
  C5 0.0221(8) 0.0402(9) 0.0248(8) -0.0036(8) -0.0024(7) 0.0101(7)
  C6 0.0311(9) 0.0475(11) 0.0218(8) -0.0093(9) -0.0052(7) 0.0026(8)
  C7 0.0377(10) 0.0344(9) 0.0264(8) -0.0074(8) -0.0003(8) -0.0066(8)
  C8 0.0278(8) 0.0257(8) 0.0245(8) -0.0020(7) -0.0001(7) 0.0002(7)
  C9 0.0193(7) 0.0238(8) 0.0198(7) -0.0035(6) 0.0015(6) 0.0033(6)
  C10 0.0218(7) 0.0219(8) 0.0200(7) -0.0011(6) 0.0003(6) 0.0028(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  N1 C1 . 1.378(2) yes
  N1 H1A . 0.884(10) no
  N1 H1B . 0.884(10) no
  C1 C10 . 1.393(2) yes
  C1 C2 . 1.423(2) yes
  C2 C3 . 1.355(2) yes
  C2 H2 . 0.950 no
  C3 C4 . 1.417(2) yes
  C3 H3 . 0.950 no
  C4 C5 . 1.419(2) yes
  C4 C9 . 1.426(2) yes
  C5 C6 . 1.363(3) yes
  C5 H5 . 0.950 no
  C6 C7 . 1.409(3) yes
  C6 H6 . 0.950 no
  C7 C8 . 1.374(2) yes
  C7 H7 . 0.950 no
  C8 C9 . 1.422(2) yes
  C8 H8 . 0.950 no
  C9 C10 . 1.433(2) yes
  C10 C10 7 1.496(3) yes