#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010322.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_2010322
loop_
_publ_author_name
'Kivikoski, Jussi'
'Fern\'andez, Vicente'
'Howard, Judith A.K.'
'Hartung, J\"urgen'
_publ_section_title
;
Bis(2,4-dimorpholino-6-phenyl-1,3,5-oxadiazinium) Hexachlorodicuprate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1886
_journal_page_last               1888
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '2C17 H21 N4 O3 1+, Cu2 Cl6 2-'
_chemical_formula_sum            'C34 H42 Cl6 Cu2 N8 O6'
_chemical_formula_weight         998.6
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 99.26(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   8.384(4)
_cell_length_b                   17.147(4)
_cell_length_c                   14.889(4)
_cell_measurement_temperature    296(2)
_cell_volume                     2112.0(10)
_exptl_crystal_density_diffrn    3.14
_refine_ls_R_factor_obs          0.056
_refine_ls_wR_factor_obs         0.056
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_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               2010322
loop_
_symmetry_equiv_pos_as_xyz
X,Y,Z
-X,-Y,-Z
-X+1/2,Y+1/2,-Z+1/2
X+1/2,-Y+1/2,Z+1/2
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(1) 0.0672(7) 0.0828(9) 0.0488(6) 0.0093(8) 0.0124(5) 0.0168(7)
Cl(1) 0.110(2) 0.192(4) 0.0500(10) 0.049(3) 0.008(2) 0.015(2)
Cl(2) 0.211(4) 0.081(2) 0.081(2) 0.018(3) 0.034(2) 0.020(2)
Cl(3) 0.080(2) 0.103(2) 0.092(2) 0.029(2) -0.023(2) -0.004(2)
O(1) 0.067(4) 0.056(4) 0.054(3) -0.010(4) 0.013(3) 0.006(3)
O(24) 0.125(6) 0.050(4) 0.070(4) 0.008(4) 0.029(4) 0.014(4)
O(44) 0.110(6) 0.055(5) 0.105(6) 0.006(4) 0.037(5) -0.020(4)
N(3) 0.055(5) 0.047(5) 0.042(4) 0.001(4) 0.011(3) -0.005(4)
N(5) 0.047(4) 0.042(4) 0.037(4) 0.001(3) 0.008(3) -0.002(3)
N(21) 0.075(5) 0.058(5) 0.040(4) -0.006(4) 0.022(4) -0.002(4)
N(41) 0.062(5) 0.050(5) 0.054(4) -0.003(4) 0.016(4) -0.001(4)
C(2) 0.044(5) 0.051(6) 0.048(5) -0.008(4) 0.005(4) 0.009(4)
C(4) 0.049(5) 0.049(6) 0.044(5) 0.005(5) -0.004(4) -0.005(4)
C(6) 0.039(5) 0.070(7) 0.042(5) 0.001(5) 0.000(4) 0.016(5)
C(22) 0.086(7) 0.051(6) 0.061(6) -0.008(6) 0.030(5) -0.008(5)
C(23) 0.120(10) 0.065(7) 0.055(6) 0.005(7) 0.028(6) -0.001(5)
C(25) 0.080(8) 0.058(7) 0.086(7) 0.006(6) 0.026(6) -0.003(6)
C(26) 0.090(8) 0.048(6) 0.055(6) -0.005(6) 0.023(5) -0.006(5)
C(42) 0.094(7) 0.060(7) 0.069(6) -0.005(6) 0.038(6) -0.007(5)
C(43) 0.102(9) 0.085(9) 0.075(7) 0.014(7) 0.034(6) -0.015(7)
C(45) 0.092(8) 0.059(7) 0.100(8) -0.009(7) 0.020(7) -0.018(7)
C(46) 0.075(7) 0.057(7) 0.086(8) 0.009(6) 0.021(6) 0.013(6)
C(61) 0.041(5) 0.056(6) 0.047(5) -0.006(4) 0.009(4) -0.004(4)
C(62) 0.057(6) 0.048(6) 0.058(6) 0.004(5) -0.001(5) 0.006(5)
C(63) 0.069(7) 0.087(8) 0.048(5) 0.006(6) 0.013(5) 0.000(5)
C(64) 0.047(6) 0.112(9) 0.047(5) 0.000(6) 0.015(4) 0.026(6)
C(65) 0.058(6) 0.072(8) 0.068(6) -0.007(5) 0.009(5) 0.016(6)
C(66) 0.062(6) 0.059(7) 0.057(5) -0.002(6) 0.010(5) -0.005(5)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Cu(1) 0.48980(10) 0.92164(8) 1.42961(7) 0.0626 Uani 1.0000
Cl(1) 0.4216(4) 0.9142(2) 1.2820(2) 0.0980 Uani 1.0000
Cl(2) 0.5388(5) 0.7974(2) 1.4572(2) 0.1072 Uani 1.0000
Cl(3) 0.3303(4) 1.0285(2) 1.4500(2) 0.0865 Uani 1.0000
O(1) 0.0773(7) 0.9213(4) 1.1469(4) 0.0573 Uani 1.0000
O(24) -0.0510(10) 0.6814(4) 1.2937(5) 0.0724 Uani 1.0000
O(44) -0.0660(9) 1.2168(4) 1.4214(5) 0.0805 Uani 1.0000
N(3) -0.0281(8) 0.9647(4) 1.2766(4) 0.0474 Uani 1.0000
N(5) 0.0965(8) 1.0522(4) 1.1858(4) 0.0416 Uani 1.0000
N(21) -0.0335(9) 0.8358(4) 1.2362(4) 0.0530 Uani 1.0000
N(41) -0.0329(9) 1.0967(4) 1.2991(5) 0.0543 Uani 1.0000
C(2) 0.0050(10) 0.9090(5) 1.2214(5) 0.0467 Uani 1.0000
C(4) 0.0120(10) 1.0366(5) 1.2536(5) 0.0473 Uani 1.0000
C(6) 0.1220(10) 0.9948(6) 1.1340(5) 0.0473 Uani 1.0000
C(22) -0.1260(10) 0.8159(5) 1.3086(6) 0.0605 Uani 1.0000
C(23) -0.0570(10) 0.7431(6) 1.3558(6) 0.0730 Uani 1.0000
C(25) 0.0520(10) 0.7014(6) 1.2303(7) 0.0715 Uani 1.0000
C(26) -0.0100(10) 0.7711(5) 1.1753(6) 0.0596 Uani 1.0000
C(42) -0.1360(10) 1.0870(6) 1.3686(6) 0.0675 Uani 1.0000
C(43) -0.0780(10) 1.1389(7) 1.4480(7) 0.0802 Uani 1.0000
C(45) 0.0480(10) 1.2233(6) 1.3608(8) 0.0796 Uani 1.0000
C(46) -0.0040(10) 1.1777(6) 1.2754(7) 0.0695 Uani 1.0000
C(61) 0.2026(9) 1.0072(5) 1.0554(5) 0.0470 Uani 1.0000
C(62) 0.2310(10) 0.9469(5) 0.9977(6) 0.0544 Uani 1.0000
C(63) 0.3010(10) 0.9613(7) 0.9220(6) 0.0654 Uani 1.0000
C(64) 0.3460(10) 1.0356(7) 0.9030(6) 0.0583 Uani 1.0000
C(65) 0.3190(10) 1.0957(6) 0.9592(7) 0.0643 Uani 1.0000
C(66) 0.2480(10) 1.0827(6) 1.0350(6) 0.0595 Uani 1.0000
H(221) -0.1200(10) 0.8601(5) 1.3528(6) 0.0800 Uiso 1.0000
H(222) -0.2410(10) 0.8060(5) 1.2812(6) 0.0800 Uiso 1.0000
H(231) -0.1260(10) 0.7257(6) 1.4010(6) 0.0800 Uiso 1.0000
H(232) 0.0550(10) 0.7548(6) 1.3882(6) 0.0800 Uiso 1.0000
H(251) 0.1630(10) 0.7131(6) 1.2631(7) 0.0800 Uiso 1.0000
H(252) 0.0560(10) 0.6561(6) 1.1885(7) 0.0800 Uiso 1.0000
H(261) 0.0680(10) 0.7874(5) 1.1349(6) 0.0800 Uiso 1.0000
H(262) -0.1160(10) 0.7580(5) 1.1372(6) 0.0800 Uiso 1.0000
H(421) -0.2500(10) 1.1003(6) 1.3428(6) 0.0800 Uiso 1.0000
H(422) -0.1300(10) 1.0313(6) 1.3887(6) 0.0800 Uiso 1.0000
H(431) -0.1580(10) 1.1370(7) 1.4912(7) 0.0800 Uiso 1.0000
H(432) 0.0290(10) 1.1200(7) 1.4794(7) 0.0800 Uiso 1.0000
H(451) 0.0590(10) 1.2796(6) 1.3458(8) 0.0800 Uiso 1.0000
H(452) 0.1540(10) 1.2027(6) 1.3919(8) 0.0800 Uiso 1.0000
H(461) -0.1030(10) 1.2018(6) 1.2405(7) 0.0800 Uiso 1.0000
H(462) 0.0840(10) 1.1782(6) 1.2373(7) 0.0800 Uiso 1.0000
H(621) 0.1970(10) 0.8929(5) 1.0121(6) 0.0800 Uiso 1.0000
H(631) 0.3220(10) 0.9175(7) 0.8811(6) 0.0800 Uiso 1.0000
H(641) 0.4000(10) 1.0465(7) 0.8491(6) 0.0800 Uiso 1.0000
H(651) 0.3500(10) 1.1502(6) 0.9453(7) 0.0800 Uiso 1.0000
H(661) 0.2270(10) 1.1266(6) 1.0759(6) 0.0800 Uiso 1.0000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu(1) Cu(1) . 2_678 3.395(3) yes
Cu(1) Cl(1) . . 2.183(3) yes
Cu(1) Cl(2) . . 2.197(3) yes
Cu(1) Cl(3) . . 2.317(3) yes
Cu(1) Cl(3) . 2_678 2.313(3) yes
O(1) C(2) . . 1.361(9) yes
O(1) C(6) . . 1.339(10) yes
O(24) C(23) . . 1.411(10) yes
O(24) C(25) . . 1.415(10) yes
O(44) C(43) . . 1.401(12) yes
O(44) C(45) . . 1.420(12) yes
N(3) C(2) . . 1.321(10) yes
N(3) C(4) . . 1.336(10) yes
N(5) C(4) . . 1.350(10) yes
N(5) C(6) . . 1.290(10) yes
N(21) C(2) . . 1.324(10) yes
N(21) C(22) . . 1.463(10) yes
N(21) C(26) . . 1.466(10) yes
N(41) C(4) . . 1.321(10) yes
N(41) C(42) . . 1.460(10) yes
N(41) C(46) . . 1.464(11) yes
C(6) C(61) . . 1.456(11) yes
C(22) C(23) . . 1.502(12) yes
C(22) H(221) . . 1.00 no
C(22) H(222) . . 1.00 no
C(23) H(231) . . 1.00 no
C(23) H(232) . . 1.00 no
C(25) C(26) . . 1.493(12) yes
C(25) H(251) . . 1.00 no
C(25) H(252) . . 1.00 no
C(26) H(261) . . 1.00 no
C(26) H(262) . . 1.00 no
C(42) C(43) . . 1.497(13) yes
C(42) H(421) . . 1.00 no
C(42) H(422) . . 1.00 no
C(43) H(431) . . 1.00 no
C(43) H(432) . . 1.00 no
C(45) C(46) . . 1.495(13) yes
C(45) H(451) . . 1.00 no
C(45) H(452) . . 1.00 no
C(46) H(461) . . 1.00 no
C(46) H(462) . . 1.00 no
C(61) C(62) . . 1.388(11) no
C(61) C(66) . . 1.396(12) no
C(62) C(63) . . 1.377(12) no
C(62) H(621) . . 1.00 no
C(63) C(64) . . 1.372(13) no
C(63) H(631) . . 1.00 no
C(64) C(65) . . 1.370(13) no
C(64) H(641) . . 1.00 no
C(65) C(66) . . 1.379(12) no
C(65) H(651) . . 1.00 no
C(66) H(661) . . 1.00 no