#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010588.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_2010588
loop_
_publ_author_name
'Lee, Yong-Min'
'Chung, Geewon'
'Kwon, Mi-A'
'Choi, Sung-Nak'
_publ_section_title
;
(-)-Sparteine copper(II) diacetate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              67
_journal_page_last               68
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu (C2 H3 O2)2 (C15 H26 N2)]'
_chemical_formula_sum            'C19 H32 Cu N2 O4'
_chemical_formula_weight         416.01
_chemical_name_common            '(-)-sparteine copper(II) diacetate'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 97.954(8)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   8.0507(8)
_cell_length_b                   12.0791(12)
_cell_length_c                   10.2946(8)
_cell_measurement_temperature    293(2)
_cell_volume                     991.47(16)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.393
_[local]_cod_cif_authors_sg_H-M  'P 21'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2010588
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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 .52306(8) .05527(7) .14475(6) .0353(2) Uani d . 1 . . Cu
N1 .2910(7) -.0060(5) .0938(6) .0400(13) Uani d . 1 . . N
N9 .5557(7) -.0463(6) .3057(6) .0432(14) Uani d . 1 . . N
C2 .2049(8) .0495(10) -.0262(6) .0498(17) Uani d . 1 . . C
H2A .0951 .0165 -.0503 .060 Uiso calc R 1 . . H
H2B .2692 .0379 -.0980 .060 Uiso calc R 1 . . H
C3 .1856(11) .1715(8) -.0043(9) .064(2) Uani d . 1 . . C
H3A .1295 .2055 -.0839 .077 Uiso calc R 1 . . H
H3B .2955 .2052 .0163 .077 Uiso calc R 1 . . H
C4 .0843(10) .1916(8) .1074(9) .063(2) Uani d . 1 . . C
H4A .0820 .2702 .1261 .076 Uiso calc R 1 . . H
H4B -.0302 .1670 .0817 .076 Uiso calc R 1 . . H
C5 .1602(12) .1299(8) .2295(10) .053(2) Uani d . 1 . . C
H5A .0885 .1383 .2972 .064 Uiso calc R 1 . . H
H5B .2688 .1615 .2619 .064 Uiso calc R 1 . . H
C6 .1809(11) .0073(7) .2011(9) .042(2) Uani d . 1 . . C
H6 .0697 -.0217 .1670 .051 Uiso calc R 1 . . H
C7 .2482(9) -.0617(7) .3210(7) .0477(18) Uani d . 1 . . C
H7 .1691 -.0534 .3846 .057 Uiso calc R 1 . . H
C8 .3742(10) -.1925(7) .1845(7) .0499(19) Uani d . 1 . . C
H8 .3764 -.2702 .1574 .060 Uiso calc R 1 . . H
C10 .7244(9) -.0206(9) .3780(7) .057(2) Uani d . 1 . . C
H10A .7182 .0492 .4239 .069 Uiso calc R 1 . . H
H10B .8024 -.0110 .3151 .069 Uiso calc R 1 . . H
C11 .7929(11) -.1083(10) .4764(8) .072(3) Uani d . 1 . . C
H11A .9052 -.0879 .5156 .087 Uiso calc R 1 . . H
H11B .7229 -.1123 .5458 .087 Uiso calc R 1 . . H
C12 .7977(12) -.2205(10) .4117(9) .079(3) Uani d . 1 . . C
H12A .8760 -.2189 .3482 .095 Uiso calc R 1 . . H
H12B .8354 -.2760 .4773 .095 Uiso calc R 1 . . H
C13 .6264(12) -.2498(9) .3447(9) .069(3) Uani d . 1 . . C
H13A .5532 -.2609 .4109 .083 Uiso calc R 1 . . H
H13B .6331 -.3194 .2987 .083 Uiso calc R 1 . . H
C14 .5482(10) -.1632(7) .2475(7) .0441(17) Uani d . 1 . . C
H14 .6177 -.1615 .1765 .053 Uiso calc R 1 . . H
C15 .4225(9) -.0297(8) .3915(7) .0504(19) Uani d . 1 . . C
H15A .4214 .0474 .4179 .060 Uiso calc R 1 . . H
H15B .4483 -.0742 .4701 .060 Uiso calc R 1 . . H
C16 .3099(10) -.1258(6) .0648(8) .0496(19) Uani d . 1 . . C
H16A .3866 -.1339 .0006 .060 Uiso calc R 1 . . H
H16B .2020 -.1551 .0265 .060 Uiso calc R 1 . . H
C17 .2487(10) -.1836(7) .2835(9) .055(2) Uani d . 1 . . C
H17A .1378 -.2070 .2441 .066 Uiso calc R 1 . . H
H17B .2839 -.2291 .3600 .066 Uiso calc R 1 . . H
C18 .6499(10) .2447(8) .2835(8) .0513(19) Uani d . 1 . . C
C19 .7790(9) .3333(7) .3132(7) .070(3) Uani d . 1 . . C
H19A .7245 .4028 .3232 .106 Uiso calc R 1 . . H
H19B .8449 .3384 .2425 .106 Uiso calc R 1 . . H
H19C .8506 .3155 .3929 .106 Uiso calc R 1 . . H
C20 .6865(6) .0045(5) -.0544(5) .0395(16) Uani d . 1 . . C
C21 .7282(7) -.0045(5) -.1936(4) .069(3) Uani d . 1 . . C
H21A .8384 .0247 -.1970 .103 Uiso calc R 1 . . H
H21B .6477 .0370 -.2518 .103 Uiso calc R 1 . . H
H21C .7246 -.0808 -.2200 .103 Uiso calc R 1 . . H
O1 .6750(7) .1758(5) .1956(5) .0573(15) Uani d . 1 . . O
O2 .5343(8) .2397(7) .3496(8) .085(2) Uani d . 1 . . O
O3 .5602(5) .0652(7) -.0404(4) .0472(11) Uani d . 1 . . O
O4 .7681(7) -.0461(5) .0346(5) .0571(14) Uani d . 1 . . O
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 .0352(4) .0414(4) .0303(3) -.0042(5) .0084(3) -.0029(5)
N1 .036(3) .044(3) .040(3) .000(3) .006(2) -.005(3)
N9 .040(3) .054(4) .037(3) .000(3) .011(3) .002(3)
C2 .039(3) .061(5) .046(3) .005(5) -.005(3) .001(6)
C3 .056(5) .066(6) .068(6) .005(5) .004(4) .018(5)
C4 .043(4) .058(5) .089(6) .010(4) .010(4) .002(5)
C5 .045(5) .052(5) .066(6) -.002(4) .019(4) -.007(5)
C6 .029(4) .047(4) .052(5) -.005(3) .007(3) .002(4)
C7 .040(4) .056(5) .049(4) -.005(4) .017(3) .009(4)
C8 .062(5) .041(4) .049(4) .000(4) .017(4) .005(4)
C10 .037(4) .098(7) .036(4) -.003(4) -.001(3) -.003(4)
C11 .055(5) .113(9) .048(5) .017(6) .005(4) .013(6)
C12 .071(6) .111(9) .056(5) .041(6) .016(5) .034(6)
C13 .083(6) .071(6) .059(5) .026(5) .033(5) .021(5)
C14 .051(4) .049(5) .035(4) .006(4) .020(3) .005(3)
C15 .056(4) .067(5) .031(3) -.003(4) .018(3) -.013(4)
C16 .053(4) .045(4) .050(4) -.006(4) .005(4) -.015(4)
C17 .052(5) .049(5) .070(5) -.009(4) .026(4) .009(4)
C18 .047(4) .058(5) .048(4) -.014(4) .005(4) -.006(4)
C19 .080(6) .076(7) .058(5) -.031(5) .020(5) -.031(5)
C20 .048(4) .040(4) .032(3) -.005(3) .011(3) -.002(3)
C21 .082(6) .087(7) .042(4) .020(5) .025(4) -.007(5)
O1 .066(3) .061(4) .050(3) -.023(3) .024(3) -.021(3)
O2 .063(4) .092(5) .110(6) -.022(4) .047(4) -.038(5)
O3 .052(2) .055(3) .035(2) .005(4) .0124(18) .002(3)
O4 .068(4) .057(4) .047(3) .005(3) .008(3) .003(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
Cu O1 . 1.927(5) yes
Cu O3 . 1.973(4) yes
Cu N1 . 2.010(6) yes
Cu N9 . 2.049(6) yes
N1 C2 . 1.489(9) ?
N1 C16 . 1.491(9) ?
N1 C6 . 1.517(10) ?
N9 C10 . 1.488(9) ?
N9 C15 . 1.494(8) ?
N9 C14 . 1.531(10) ?
C2 C3 . 1.502(15) ?
C3 C4 . 1.519(12) ?
C4 C5 . 1.515(13) ?
C5 C6 . 1.523(11) ?
C6 C7 . 1.526(11) ?
C7 C17 . 1.522(12) ?
C7 C15 . 1.538(10) ?
C8 C14 . 1.503(11) ?
C8 C16 . 1.503(11) ?
C8 C17 . 1.535(10) ?
C10 C11 . 1.516(12) ?
C11 C12 . 1.513(15) ?
C12 C13 . 1.496(14) ?
C13 C14 . 1.523(11) ?
C18 O2 . 1.229(9) yes
C18 O1 . 1.266(10) yes
C18 C19 . 1.493(9) ?
C20 O4 . 1.216(8) yes
C20 O3 . 1.278(7) yes
C20 C21 . 1.5201(12) ?