#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202440.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_2202440
loop_
_publ_author_name
'Alc\'antara-Flores, Jos\'e Luis'
'Bern\`es, Sylvain'
'Reyes-Ortega, Yasmi'
'Zamorano-Ulloa, Rafael'
_publ_section_title
;
Dichloro[(6R,7S,8S,14R)-(-)-\a-isosparteine-\k^2^N,N']zinc(II)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m988
_journal_page_last               m990
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Zn Cl2 (C15 H26 N2)]'
_chemical_formula_moiety         'C15 H26 Cl2 N2 Zn'
_chemical_formula_sum            'C15 H26 Cl2 N2 Zn'
_chemical_formula_weight         370.65
_chemical_melting_point          '> 673'
_chemical_name_common
;
dichloro[(6R,7S,8S,14R)-(-)-\a-isosparteine-\k^2^N,N']zinc(II)
;
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0474(7)
_cell_length_b                   8.0474(7)
_cell_length_c                   25.518(3)
_cell_measurement_temperature    296.0(10)
_cell_volume                     1652.6(3)
_diffrn_ambient_temperature      296.0(10)
_exptl_crystal_density_diffrn    1.490
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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               2202440
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'
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
Zn1 0.00093(4) 0.00093(4) 0.0000 0.04071(15) Uani d S 1 . . Zn
Cl1 -0.22302(10) 0.00280(15) 0.05186(3) 0.0617(2) Uani d . 1 . . Cl
N1 0.2483(3) 0.0186(3) 0.02469(9) 0.0447(6) Uani d . 1 . . N
C2 0.3065(5) -0.1444(4) 0.04513(15) 0.0651(12) Uani d . 1 . . C
H2B 0.4238 -0.1368 0.0537 0.078 Uiso calc R 1 . . H
H2C 0.2936 -0.2282 0.0181 0.078 Uiso calc R 1 . . H
C3 0.2114(6) -0.1965(5) 0.09309(14) 0.0732(12) Uani d . 1 . . C
H3C 0.2542 -0.3018 0.1057 0.088 Uiso calc R 1 . . H
H3D 0.0953 -0.2117 0.0841 0.088 Uiso calc R 1 . . H
C4 0.2264(7) -0.0664(5) 0.13609(14) 0.0815(15) Uani d . 1 . . C
H4C 0.1550 -0.0963 0.1652 0.098 Uiso calc R 1 . . H
H4D 0.3400 -0.0628 0.1487 0.098 Uiso calc R 1 . . H
C5 0.1771(5) 0.1031(5) 0.11532(14) 0.0628(12) Uani d . 1 . . C
H5C 0.1973 0.1862 0.1421 0.075 Uiso calc R 1 . . H
H5D 0.0591 0.1034 0.1075 0.075 Uiso calc R 1 . . H
C6 0.2739(5) 0.1488(4) 0.06599(13) 0.0534(10) Uani d . 1 . . C
H6C 0.3921 0.1470 0.0753 0.064 Uiso calc R 1 . . H
C7 0.2367(5) 0.3208(4) 0.04375(14) 0.0565(10) Uani d . 1 . . C
H7B 0.2551 0.4016 0.0719 0.068 Uiso calc R 1 . . H
C15 0.3475(4) 0.0602(5) -0.02302(14) 0.0557(10) Uani d . 1 . . C
H15A 0.3193 -0.0181 -0.0505 0.067 Uiso calc R 1 . . H
H15B 0.4644 0.0458 -0.0150 0.067 Uiso calc R 1 . . H
C17 0.3600(5) 0.3600(5) 0.0000 0.0716(16) Uani d S 1 . . C
H17A 0.4721 0.3493 0.0121 0.086 Uiso d R 1 . . H
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
Zn1 0.03894(17) 0.03894(17) 0.0442(2) -0.0023(3) -0.00102(17) 0.00102(17)
Cl1 0.0498(5) 0.0732(6) 0.0621(4) -0.0082(6) 0.0115(4) 0.0100(6)
N1 0.0410(15) 0.0378(16) 0.0553(13) 0.0053(14) -0.0098(13) -0.0059(14)
C2 0.072(3) 0.043(2) 0.080(3) 0.010(2) -0.033(2) -0.010(2)
C3 0.097(3) 0.047(2) 0.076(2) 0.001(2) -0.025(3) 0.011(2)
C4 0.118(4) 0.064(3) 0.063(2) -0.002(3) -0.030(3) 0.002(2)
C5 0.076(3) 0.054(2) 0.059(2) -0.006(2) -0.013(2) -0.0148(19)
C6 0.046(2) 0.044(2) 0.071(2) -0.0030(18) -0.015(2) -0.0157(18)
C7 0.059(2) 0.0366(19) 0.074(2) -0.0041(17) 0.000(2) -0.0104(17)
C15 0.0295(17) 0.066(2) 0.072(2) 0.0073(17) -0.0019(17) -0.017(2)
C17 0.055(2) 0.055(2) 0.104(4) -0.015(3) -0.001(3) 0.001(3)
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
Zn1 N1 . 2.093(2) y
Zn1 N1 7 2.093(2) y
Zn1 Cl1 7 2.2359(9) y
Zn1 Cl1 . 2.2359(9) y
N1 C2 . 1.487(4) y
N1 C15 . 1.494(4) y
N1 C6 . 1.500(4) y
C2 C3 . 1.503(5) n
C2 H2B . 0.970 n
C2 H2C . 0.970 n
C3 C4 . 1.521(5) n
C3 H3C . 0.970 n
C3 H3D . 0.970 n
C4 C5 . 1.517(5) n
C4 H4C . 0.970 n
C4 H4D . 0.970 n
C5 C6 . 1.525(5) n
C5 H5C . 0.970 n
C5 H5D . 0.970 n
C6 C7 . 1.526(5) n
C6 H6C . 0.980 n
C7 C17 . 1.527(4) n
C7 C15 7 1.531(5) n
C7 H7B . 0.980 n
C15 C7 7 1.531(5) n
C15 H15A . 0.970 n
C15 H15B . 0.970 n
C17 C7 7 1.527(4) n
C17 H17A . 0.9571 n