#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/31/2013136.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_2013136
loop_
_publ_author_name
'Kim, Yong-Kyu'
'Kim, Bun-Joo'
'Kang, Sung Kwon'
'Choi, Sung-Nak'
'Lee, Yong-Min'
_publ_section_title
;
Bis(azido-\kN)[(6R,7S,8S,14S)-(-)-sparteine-\k^2^N,N']copper(II)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m64
_journal_page_last               m66
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu (N3)2 (C15 H26 N2)]'
_chemical_formula_moiety         'C15 H26 Cu N8'
_chemical_formula_sum            'C15 H26 Cu N8'
_chemical_formula_weight         381.98
_chemical_name_common            '(-)-sparteine copper(II) diazide'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2870(9)
_cell_length_b                   14.061(3)
_cell_length_c                   14.9685(15)
_cell_measurement_temperature    296(2)
_cell_volume                     1744.2(5)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.455
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2013136
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
Cu 0.40214(10) 0.39560(6) 0.68303(5) 0.0493(3) Uani d . 1 . . Cu
N1 0.1687(7) 0.3582(4) 0.6933(4) 0.0582(16) Uani d . 1 . . N
C2 0.1499(10) 0.2837(7) 0.7643(6) 0.077(3) Uani d . 1 . . C
H2A 0.0369 0.2667 0.7698 0.093 Uiso calc R 1 . . H
H2B 0.1854 0.3092 0.8212 0.093 Uiso calc R 1 . . H
C3 0.2479(12) 0.1953(7) 0.7419(6) 0.084(3) Uani d . 1 . . C
H3A 0.3618 0.2112 0.7406 0.101 Uiso calc R 1 . . H
H3B 0.2316 0.1476 0.7878 0.101 Uiso calc R 1 . . H
C4 0.1977(15) 0.1553(7) 0.6518(6) 0.101(3) Uani d . 1 . . C
H4A 0.0876 0.1321 0.6550 0.121 Uiso calc R 1 . . H
H4B 0.2672 0.1024 0.6359 0.121 Uiso calc R 1 . . H
C5 0.2103(13) 0.2330(6) 0.5812(6) 0.087(3) Uani d . 1 . . C
H5A 0.3222 0.2518 0.5747 0.105 Uiso calc R 1 . . H
H5B 0.1738 0.2081 0.5242 0.105 Uiso calc R 1 . . H
C6 0.1104(12) 0.3189(6) 0.6057(5) 0.069(2) Uani d . 1 . . C
H6 -0.0007 0.2970 0.6147 0.082 Uiso calc R 1 . . H
C7 0.1059(9) 0.3948(6) 0.5338(5) 0.068(2) Uani d . 1 . . C
H7 0.0583 0.3661 0.4803 0.082 Uiso calc R 1 . . H
C8 0.0746(11) 0.5180(6) 0.6470(6) 0.074(2) Uani d . 1 . . C
H8 0.0057 0.5702 0.6675 0.089 Uiso calc R 1 . . H
N9 0.3465(6) 0.4869(4) 0.5830(3) 0.0461(14) Uani d . 1 . . N
C10 0.5026(9) 0.5312(5) 0.5553(5) 0.059(2) Uani d . 1 . . C
H10A 0.5652 0.4841 0.5232 0.071 Uiso calc R 1 . . H
H10B 0.5625 0.5480 0.6086 0.071 Uiso calc R 1 . . H
C11 0.4881(11) 0.6180(6) 0.4978(6) 0.075(2) Uani d . 1 . . C
H11A 0.4394 0.6010 0.4411 0.090 Uiso calc R 1 . . H
H11B 0.5946 0.6437 0.4860 0.090 Uiso calc R 1 . . H
C12 0.3853(12) 0.6927(6) 0.5438(5) 0.074(2) Uani d . 1 . . C
H12A 0.4402 0.7153 0.5970 0.088 Uiso calc R 1 . . H
H12B 0.3696 0.7464 0.5041 0.088 Uiso calc R 1 . . H
C13 0.2251(12) 0.6517(6) 0.5690(6) 0.075(2) Uani d . 1 . . C
H13A 0.1649 0.6377 0.5151 0.090 Uiso calc R 1 . . H
H13B 0.1648 0.6988 0.6027 0.090 Uiso calc R 1 . . H
C14 0.2391(10) 0.5613(5) 0.6247(5) 0.057(2) Uani d . 1 . . C
H14 0.2890 0.5794 0.6815 0.068 Uiso calc R 1 . . H
C15 0.0760(11) 0.4447(7) 0.7207(6) 0.077(3) Uani d . 1 . . C
H15A 0.1246 0.4719 0.7738 0.093 Uiso calc R 1 . . H
H15B -0.0340 0.4268 0.7351 0.093 Uiso calc R 1 . . H
C16 0.2685(10) 0.4365(5) 0.5071(5) 0.0565(19) Uani d . 1 . . C
H16A 0.3388 0.3857 0.4867 0.068 Uiso calc R 1 . . H
H16B 0.2535 0.4805 0.4579 0.068 Uiso calc R 1 . . H
C17 -0.0058(11) 0.4764(8) 0.5634(7) 0.092(3) Uani d . 1 . . C
H17A -0.0144 0.5242 0.5169 0.110 Uiso calc R 1 . . H
H17B -0.1128 0.4527 0.5771 0.110 Uiso calc R 1 . . H
N18 0.4472(8) 0.4002(6) 0.8101(4) 0.0748(18) Uani d . 1 . . N
N19 0.5818(9) 0.4085(5) 0.8335(4) 0.0695(18) Uani d . 1 . . N
N20 0.7068(12) 0.4112(7) 0.8642(6) 0.117(3) Uani d . 1 . . N
N21 0.6048(9) 0.3481(5) 0.6371(4) 0.0694(18) Uani d . 1 . . N
N22 0.6664(7) 0.2785(5) 0.6687(4) 0.0621(17) Uani d . 1 . . N
N23 0.7313(10) 0.2115(6) 0.6922(6) 0.095(3) Uani d . 1 . . N
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
Cu 0.0417(4) 0.0607(5) 0.0454(4) 0.0009(5) 0.0009(4) 0.0030(4)
N1 0.043(3) 0.072(4) 0.060(4) -0.001(3) 0.008(3) 0.013(3)
C2 0.057(5) 0.096(7) 0.078(5) -0.011(5) 0.010(4) 0.027(5)
C3 0.073(6) 0.076(6) 0.103(7) -0.013(6) 0.007(6) 0.035(6)
C4 0.129(10) 0.066(6) 0.107(7) -0.027(7) -0.010(7) 0.000(5)
C5 0.101(7) 0.070(6) 0.091(6) -0.022(6) -0.005(6) -0.002(5)
C6 0.059(5) 0.077(5) 0.069(5) -0.021(5) -0.007(5) 0.002(4)
C7 0.057(4) 0.082(5) 0.066(4) -0.016(6) -0.020(4) 0.006(5)
C8 0.061(6) 0.075(5) 0.086(6) 0.022(5) 0.028(5) 0.007(5)
N9 0.044(3) 0.048(3) 0.046(3) 0.003(3) 0.001(3) -0.003(3)
C10 0.049(4) 0.054(4) 0.073(5) -0.003(4) 0.003(4) 0.008(4)
C11 0.078(6) 0.060(5) 0.086(6) 0.004(5) 0.019(5) 0.019(5)
C12 0.088(6) 0.056(4) 0.076(5) -0.001(5) -0.009(6) 0.012(4)
C13 0.093(7) 0.056(5) 0.076(5) 0.020(5) 0.019(5) 0.012(4)
C14 0.068(6) 0.050(4) 0.052(4) 0.015(4) 0.006(4) -0.005(4)
C15 0.060(5) 0.096(6) 0.075(5) 0.014(5) 0.033(5) 0.011(5)
C16 0.059(5) 0.063(5) 0.048(4) 0.002(4) -0.006(4) -0.007(4)
C17 0.044(5) 0.112(8) 0.119(8) 0.006(6) -0.008(5) 0.032(7)
N18 0.056(4) 0.113(5) 0.055(3) 0.001(4) -0.006(3) 0.007(5)
N19 0.074(5) 0.067(4) 0.068(4) -0.019(4) -0.021(4) 0.007(3)
N20 0.118(7) 0.107(7) 0.128(7) -0.041(7) -0.062(6) 0.034(6)
N21 0.063(4) 0.075(4) 0.070(4) 0.021(4) 0.019(4) 0.017(4)
N22 0.048(3) 0.067(4) 0.071(4) 0.002(3) 0.006(3) 0.016(4)
N23 0.092(6) 0.080(5) 0.115(6) 0.017(5) -0.006(6) 0.030(5)
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
Cu N1 . 2.011(6) yes
Cu N9 . 2.025(5) yes
Cu N18 . 1.939(6) yes
Cu N21 . 1.934(7) yes
N1 C2 . 1.500(9) ?
N1 C6 . 1.504(9) ?
N1 C15 . 1.495(10) ?
C2 C3 . 1.523(12) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.519(12) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.523(11) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.510(12) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C7 . 1.516(11) ?
C6 H6 . 0.9800 ?
C7 C16 . 1.523(10) ?
C7 C17 . 1.539(12) ?
C7 H7 . 0.9800 ?
C8 C15 . 1.509(11) ?
C8 C14 . 1.531(11) ?
C8 C17 . 1.533(12) ?
C8 H8 . 0.9800 ?
N9 C10 . 1.495(9) ?
N9 C14 . 1.508(8) ?
N9 C16 . 1.488(8) ?
C10 C11 . 1.498(10) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.518(11) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C13 . 1.495(12) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.524(9) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 H14 . 0.9800 ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
N18 N19 . 1.175(8) yes
N19 N20 . 1.134(10) yes
N21 N22 . 1.200(8) yes
N22 N23 . 1.140(9) yes