#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012760.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_2012760
loop_
_publ_author_name
'Kim, Bun-Joo'
'Lee, Yong-Min'
'Kim, Eun Hee'
'Kang, Sung Kwon'
'Choi, Sung-Nak'
_publ_section_title
;
(-)-\a-Isosparteine copper(II) diazide
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m361
_journal_page_last               m362
_journal_volume                  58
_journal_year                    2002
_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            '(-)-\a-isosparteine 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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1517(16)
_cell_length_b                   13.4955(12)
_cell_length_c                   15.486(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1703.6(4)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.489
_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               2012760
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 0.90547(12) 0.93690(7) 0.64989(5) 0.0398(3) Uani d . 1 . . Cu
N1 0.8474(6) 1.0047(4) 0.5363(3) 0.0356(15) Uani d . 1 . . N
C2 0.9999(8) 1.0420(5) 0.4926(4) 0.048(2) Uani d . 1 . . C
H2A 0.9708 1.0699 0.4370 0.058 Uiso calc R 1 . . H
H2B 1.0735 0.9867 0.4825 0.058 Uiso calc R 1 . . H
C3 1.0881(10) 1.1198(5) 0.5456(5) 0.054(2) Uani d . 1 . . C
H3A 1.1818 1.1447 0.5136 0.064 Uiso calc R 1 . . H
H3B 1.1277 1.0906 0.5989 0.064 Uiso calc R 1 . . H
C4 0.9696(10) 1.2058(6) 0.5662(5) 0.064(3) Uani d . 1 . . C
H4A 1.0231 1.2528 0.6042 0.076 Uiso calc R 1 . . H
H4B 0.9404 1.2399 0.5132 0.076 Uiso calc R 1 . . H
C5 0.8161(10) 1.1662(6) 0.6091(5) 0.060(3) Uani d . 1 . . C
H5A 0.8447 1.1357 0.6638 0.072 Uiso calc R 1 . . H
H5B 0.7412 1.2205 0.6206 0.072 Uiso calc R 1 . . H
C6 0.7338(9) 1.0912(5) 0.5520(5) 0.043(2) Uani d . 1 . . C
H6 0.7142 1.1231 0.4961 0.052 Uiso calc R 1 . . H
C7 0.5687(9) 1.0531(6) 0.5847(5) 0.048(2) Uani d . 1 . . C
H7 0.4972 1.1110 0.5913 0.057 Uiso calc R 1 . . H
C8 0.6005(10) 0.8978(5) 0.5091(4) 0.047(2) Uani d . 1 . . C
H8 0.5539 0.8542 0.4649 0.056 Uiso calc R 1 . . H
N9 0.6614(7) 0.9066(4) 0.6680(3) 0.0409(17) Uani d . 1 . . N
C10 0.6341(9) 0.8532(6) 0.7513(4) 0.058(3) Uani d . 1 . . C
H10A 0.5175 0.8426 0.7595 0.070 Uiso calc R 1 . . H
H10B 0.6734 0.8939 0.7986 0.070 Uiso calc R 1 . . H
C11 0.7227(11) 0.7533(7) 0.7529(5) 0.071(3) Uani d . 1 . . C
H11A 0.8402 0.7647 0.7516 0.085 Uiso calc R 1 . . H
H11B 0.6970 0.7196 0.8065 0.085 Uiso calc R 1 . . H
C12 0.6758(12) 0.6869(6) 0.6776(5) 0.084(4) Uani d . 1 . . C
H12A 0.5621 0.6666 0.6828 0.101 Uiso calc R 1 . . H
H12B 0.7440 0.6280 0.6772 0.101 Uiso calc R 1 . . H
C13 0.7006(11) 0.7456(6) 0.5941(5) 0.064(3) Uani d . 1 . . C
H13A 0.8161 0.7610 0.5873 0.077 Uiso calc R 1 . . H
H13B 0.6670 0.7054 0.5453 0.077 Uiso calc R 1 . . H
C14 0.6023(11) 0.8410(5) 0.5949(5) 0.047(2) Uani d . 1 . . C
H14 0.4884 0.8230 0.6079 0.057 Uiso calc R 1 . . H
C15 0.7699(8) 0.9307(6) 0.4786(4) 0.0444(19) Uani d . 1 . . C
H15A 0.8407 0.8731 0.4747 0.053 Uiso calc R 1 . . H
H15B 0.7602 0.9588 0.4212 0.053 Uiso calc R 1 . . H
C16 0.5711(10) 0.9999(5) 0.6717(4) 0.049(2) Uani d . 1 . . C
H16A 0.6212 1.0427 0.7145 0.059 Uiso calc R 1 . . H
H16B 0.4592 0.9868 0.6897 0.059 Uiso calc R 1 . . H
C17 0.4891(8) 0.9864(6) 0.5183(5) 0.057(2) Uani d . 1 . . C
H17A 0.3810 0.9660 0.5374 0.069 Uiso calc R 1 . . H
H17B 0.4783 1.0206 0.4635 0.069 Uiso calc R 1 . . H
N18 1.1086(8) 0.8752(5) 0.6090(3) 0.0503(18) Uani d . 1 . . N
N19 1.1597(7) 0.8046(5) 0.6476(4) 0.0447(16) Uani d . 1 . . N
N20 1.2175(10) 0.7362(5) 0.6814(4) 0.071(2) Uani d . 1 . . N
N21 0.9608(7) 0.9549(6) 0.7701(3) 0.056(2) Uani d . 1 . . N
N22 1.0945(9) 0.9402(5) 0.7974(3) 0.0443(15) Uani d . 1 . . N
N23 1.2228(8) 0.9254(6) 0.8278(4) 0.060(2) 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 0.0370(5) 0.0503(5) 0.0322(4) 0.0032(6) -0.0009(5) 0.0000(6)
N1 0.032(4) 0.043(4) 0.032(3) -0.001(3) 0.001(3) -0.004(3)
C2 0.042(4) 0.061(6) 0.042(4) -0.008(5) -0.001(4) 0.009(4)
C3 0.045(5) 0.059(5) 0.058(5) -0.016(6) -0.011(6) 0.016(4)
C4 0.072(7) 0.044(5) 0.075(6) -0.004(5) -0.020(6) 0.004(5)
C5 0.076(7) 0.043(5) 0.060(6) 0.008(5) 0.012(6) -0.006(5)
C6 0.039(5) 0.050(6) 0.042(5) 0.016(4) -0.006(4) 0.010(4)
C7 0.029(5) 0.044(5) 0.069(5) 0.017(5) -0.002(4) -0.003(5)
C8 0.042(4) 0.059(5) 0.039(4) -0.010(5) -0.008(5) -0.001(4)
N9 0.038(4) 0.053(4) 0.031(3) 0.007(3) 0.014(3) 0.003(3)
C10 0.050(6) 0.076(6) 0.048(5) -0.004(5) 0.014(5) 0.025(5)
C11 0.068(7) 0.077(7) 0.068(6) -0.003(7) 0.005(6) 0.031(6)
C12 0.077(7) 0.044(5) 0.132(10) -0.010(6) -0.009(7) 0.025(6)
C13 0.070(7) 0.038(5) 0.085(7) -0.007(6) -0.010(6) 0.001(5)
C14 0.044(5) 0.042(5) 0.056(5) 0.003(5) -0.007(5) 0.005(4)
C15 0.050(5) 0.054(5) 0.029(3) -0.017(5) -0.004(4) -0.006(4)
C16 0.046(5) 0.053(5) 0.048(5) 0.012(5) 0.020(4) -0.001(4)
C17 0.030(4) 0.086(7) 0.056(5) -0.004(5) -0.008(4) 0.014(5)
N18 0.045(4) 0.068(4) 0.038(3) 0.017(5) 0.009(4) 0.012(3)
N19 0.034(4) 0.055(4) 0.045(4) -0.003(3) 0.006(4) -0.010(4)
N20 0.086(6) 0.060(5) 0.067(5) 0.021(5) -0.002(5) 0.009(4)
N21 0.047(4) 0.090(6) 0.031(3) 0.008(5) -0.007(3) -0.011(4)
N22 0.058(4) 0.045(4) 0.030(3) -0.005(6) 0.000(4) -0.004(4)
N23 0.051(4) 0.069(5) 0.062(5) -0.004(5) -0.015(4) -0.004(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 N21 . 1.931(5) yes
Cu N18 . 1.958(6) yes
Cu N1 . 2.039(5) yes
Cu N9 . 2.050(5) yes
N1 C15 . 1.482(8) ?
N1 C2 . 1.502(7) ?
N1 C6 . 1.510(7) ?
C2 C3 . 1.514(8) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.543(9) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.514(9) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.502(9) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C7 . 1.527(9) ?
C6 H6 . 0.9800 ?
C7 C17 . 1.513(9) ?
C7 C16 . 1.527(9) ?
C7 H7 . 0.9800 ?
C8 C17 . 1.508(8) ?
C8 C15 . 1.526(9) ?
C8 C14 . 1.533(9) ?
C8 H8 . 0.9800 ?
N9 C16 . 1.460(8) ?
N9 C10 . 1.494(7) ?
N9 C14 . 1.516(8) ?
C10 C11 . 1.530(10) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.520(10) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C13 . 1.529(9) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.517(10) ?
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 . 1.200(7) yes
N19 N20 . 1.161(8) yes
N21 N22 . 1.186(8) yes
N22 N23 . 1.164(8) yes