#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/14/8101420.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_8101420
loop_
_publ_author_name
'Elliot, David J.'
'Martin, Lisandra L.'
_publ_section_title
;
Crystal structure of bis(1,4-dimethyl-1,4,7-triazacyclononyl)-μ-
chloro-μ-hydroxodicopper(II) perchlorate, C₁₆H₃₉ClCu₂N₆O
(ClO₄)₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              38
_journal_page_last               40
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'C16 H39 Cl Cu2 N6 O, 2(Cl O4)'
_chemical_formula_structural     'C16 H39 Cl Cu2 N6 O  (Cl O4)2'
_chemical_formula_sum            'C16 H39 Cl3 Cu2 N6 O9'
_chemical_formula_weight         692.97
_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                90.00000
_cell_angle_beta                 101.92(1)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.403(1)
_cell_length_b                   13.550(2)
_cell_length_c                   20.343(2)
_cell_measurement_temperature    293
_cell_volume                     2805.7(6)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.64
_refine_ls_R_factor_obs          .068
_refine_ls_wR_factor_obs         .084
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101420
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,1/2+y,1/2-z
-x,-y,-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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_calc_attached_atom
Cu1a .85973(7) .18250(5) .41184(3) .0389(4) Uani 1 ? ?
Cu1b .74903(7) .24714(5) .53148(3) .0355(4) Uani 1 ? ?
Cl1 .81786(17) .08691(11) .50507(8) .0489(9) Uani 1 ? ?
O1 .7374(4) .2707(3) .43735(18) .046(2) Uani 1 ? ?
N1a 1.0049(6) .0950(4) .4002(2) .053(3) Uani 1 ? ?
C2a 1.1021(8) .1535(8) .3752(4) .092(6) Uani 1 ? ?
C3a 1.0498(10) .2324(9) .3314(7) .152(10) Uani 1 ? ?
N4a .9192(6) .2695(4) .3376(3) .055(4) Uani 1 ? ?
C4a .9235(9) .3742(6) .3531(4) .085(6) Uani 1 ? ?
C5a .8184(11) .2515(6) .2765(4) .091(6) Uani 1 ? ?
C6a .7564(9) .1590(8) .2653(4) .101(6) Uani 1 ? ?
N7a .7475(6) .1009(4) .3233(3) .057(4) Uani 1 ? ?
C7a .6129(9) .0824(6) .3266(4) .084(6) Uani 1 ? ?
C8a .8201(12) .0090(7) .3280(6) .151(9) Uani 1 ? ?
C9a .9524(10) .0107(6) .3576(4) .085(6) Uani 1 ? ?
N1b .7794(5) .2185(4) .6296(2) .045(3) Uani 1 ? ?
C2b .7915(7) .3107(5) .6709(3) .059(4) Uani 1 ? ?
C3b .8118(7) .3966(5) .6280(3) .057(4) Uani 1 ? ?
N4b .7244(5) .3919(4) .5602(2) .043(3) Uani 1 ? ?
C4b .7640(7) .4669(4) .5163(3) .056(4) Uani 1 ? ?
C5b .5842(7) .4041(5) .5648(3) .050(4) Uani 1 ? ?
C6b .4956(6) .3301(5) .5231(3) .050(4) Uani 1 ? ?
N7b .5391(5) .2275(4) .5374(3) .045(3) Uani 1 ? ?
C7b .4685(7) .1592(5) .4880(4) .065(5) Uani 1 ? ?
C8b .5382(7) .1966(5) .6072(3) .060(4) Uani 1 ? ?
C9b .6700(8) .1538(5) .6401(3) .059(4) Uani 1 ? ?
Cl2 1.1230(2) .2678(3) .57145(12) .0533(16) Uani 1 ? ?
O21 1.2162(5) .3463(4) .5915(2) .116(6) Uani 1 ? ?
O22 1.1874(6) .1859(3) .5466(3) .107(5) Uani 1 ? ?
O23 1.0710(5) .2365(4) .62833(18) .073(4) Uani 1 ? ?
O24 1.0175(4) .3025(5) .5192(2) .099(5) Uani 1 ? ?
O21' 1.255(4) .249(7) .608(2) .074(15) Uiso 1 ? ?
O22' 1.027(4) .244(5) .6031(18) .043(14) Uiso 1 ? ?
O23' 1.129(10) .3932(16) .584(3) .088(18) Uiso 1 ? ?
O24' 1.108(5) .266(3) .5044(12) .13(2) Uiso 1 ? ?
Cl3 .44606(18) .40259(14) .30670(8) .0536(10) Uani 1 ? ?
O31 .4830(5) .3475(4) .2544(2) .079(3) Uani 1 ? ?
O32 .5574(6) .4195(4) .3579(3) .104(4) Uani 1 ? ?
O33 .3954(7) .4935(5) .2809(3) .113(5) Uani 1 ? ?
O34 .3516(8) .3573(6) .3348(4) .157(6) Uani 1 ? ?
H1a 1.04880 .06708 .44165 .05400 Uiso 1 ? ?
H2a1 1.16101 .18093 .41272 .27800 Uiso 1 ? ?
H2a2 1.14904 .11066 .35155 .18600 Uiso 1 ? ?
H3a1 1.10988 .28601 .33973 .11400 Uiso 1 ? ?
H3a2 1.04320 .21014 .28634 .48200 Uiso 1 ? ?
H5a1 .75095 .29883 .27649 .30200 Uiso 1 ? ?
H5a2 .85886 .26349 .23946 .14600 Uiso 1 ? ?
H6a1 .66924 .17001 .24087 .24400 Uiso 1 ? ?
H6a2 .80314 .12118 .23862 .33100 Uiso 1 ? ?
H8a1 .77874 -.03579 .35290 .24900 Uiso 1 ? ?
H8a2 .81302 -.01514 .28350 .16500 Uiso 1 ? ?
H9a1 .96966 -.04679 .38472 .10800 Uiso 1 ? ?
H9a2 .99957 .00750 .32243 .16800 Uiso 1 ? ?
H1b .86101 .18569 .64435 .06700 Uiso 1 ? ?
H2b1 .71346 .32026 .68746 .02600 Uiso 1 ? ?
H2b2 .86429 .30506 .70755 .08700 Uiso 1 ? ?
H3b1 .79388 .45573 .64953 .02900 Uiso 1 ? ?
H3b2 .90060 .39687 .62302 .03000 Uiso 1 ? ?
H5b1 .57745 .39658 .61042 .03200 Uiso 1 ? ?
H5b2 .55624 .46848 .54979 .07300 Uiso 1 ? ?
H6b1 .40982 .33703 .53191 .04800 Uiso 1 ? ?
H6b2 .49322 .34344 .47703 .02400 Uiso 1 ? ?
H8b1 .52010 .25228 .63222 .05400 Uiso 1 ? ?
H8b2 .47192 .14815 .60655 .07300 Uiso 1 ? ?
H9b1 .67381 .14697 .68688 .07200 Uiso 1 ? ?
H9b2 .67944 .09075 .62111 .02300 Uiso 1 ? ?
H7a1 .56440 .14240 .33050 .09000 Uiso 1 ? ?
H7a2 .60450 .04300 .36470 .09000 Uiso 1 ? ?
H7a3 .56490 .04900 .28790 .09000 Uiso 1 ? ?
H7b1 .37520 .16230 .48560 .09000 Uiso 1 ? ?
H7b2 .49460 .09300 .49730 .09000 Uiso 1 ? ?
H7b3 .48120 .17410 .44370 .09000 Uiso 1 ? ?
H4a1 .95680 .41250 .32130 .09000 Uiso 1 ? ?
H4a2 .97420 .38880 .39640 .09000 Uiso 1 ? ?
H4a3 .83580 .40010 .35270 .09000 Uiso 1 ? ?
H4b1 .75480 .53170 .53150 .09000 Uiso 1 ? ?
H4b2 .71420 .46210 .47120 .09000 Uiso 1 ? ?
H4b3 .85480 .45880 .51330 .09000 Uiso 1 ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1a Cu1b 3.029(1) . . yes
Cu1a Cl1 2.410(2) . . yes
Cu1a O1 1.895(4) . . yes
Cu1a N1a 1.972(6) . . yes
Cu1a C2a 2.801(9) . . ?
Cu1a N4a 2.107(6) . . yes
Cu1a C5a 2.855(7) . . ?
Cu1a N7a 2.228(5) . . yes
Cu1a C9a 2.829(9) . . ?
Cu1b Cl1 2.382(2) . . yes
Cu1b O1 1.920(4) . . yes
Cu1b N1b 1.994(5) . . yes
Cu1b C3b 2.802(7) . . ?
Cu1b N4b 2.077(5) . . yes
Cu1b C6b 2.839(6) . . ?
Cu1b N7b 2.228(5) . . yes
Cu1b C9b 2.811(7) . . ?
N1a C2a 1.458(11) . . ?
N1a C9a 1.469(9) . . ?
N1a H1a .950(5) . . ?
C2a C3a 1.426(15) . . ?
C2a H2a1 .951(8) . . ?
C2a H2a2 .950(10) . . ?
C3a N4a 1.479(12) . . ?
C3a H3a1 .950(11) . . ?
C3a H3a2 .953(14) . . ?
N4a C4a 1.452(10) . . ?
N4a C5a 1.470(9) . . ?
C4a H4a1 .949(9) . . ?
C4a H4a2 .949(7) . . ?
C4a H4a3 .976(9) . . ?
C5a C6a 1.407(13) . . ?
C5a H5a1 .950(10) . . ?
C5a H5a2 .950(9) . . ?
C6a N7a 1.436(10) . . ?
C6a H6a1 .951(9) . . ?
C6a H6a2 .951(10) . . ?
N7a C7a 1.438(11) . . ?
N7a C8a 1.449(12) . . ?
C7a H7a1 .969(8) . . ?
C7a H7a2 .960(8) . . ?
C7a H7a3 .955(7) . . ?
C8a C9a 1.384(15) . . ?
C8a H8a1 .949(12) . . ?
C8a H8a2 .950(11) . . ?
C9a H9a1 .950(8) . . ?
C9a H9a2 .949(10) . . ?
N1b C2b 1.496(8) . . ?
N1b C9b 1.486(9) . . ?
N1b H1b .950(5) . . ?
C2b C3b 1.496(10) . . ?
C2b H2b1 .950(7) . . ?
C2b H2b2 .950(6) . . ?
C3b N4b 1.488(8) . . ?
C3b H3b1 .950(7) . . ?
C3b H3b2 .950(7) . . ?
N4b C4b 1.468(8) . . ?
N4b C5b 1.490(9) . . ?
C4b H4b1 .942(6) . . ?
C4b H4b2 .959(6) . . ?
C4b H4b3 .965(7) . . ?
C5b C6b 1.501(9) . . ?
C5b H5b1 .950(6) . . ?
C5b H5b2 .950(7) . . ?
C6b N7b 1.472(9) . . ?
C6b H6b1 .950(7) . . ?
C6b H6b2 .950(6) . . ?
N7b C7b 1.449(8) . . ?
N7b C8b 1.483(9) . . ?
C7b H7b1 .963(7) . . ?
C7b H7b2 .945(7) . . ?
C7b H7b3 .959(8) . . ?
C8b C9b 1.512(10) . . ?
C8b H8b1 .950(7) . . ?
C8b H8b2 .950(7) . . ?
C9b H9b1 .950(6) . . ?
C9b H9b2 .950(7) . . ?
Cl3 O31 1.416(5) . . ?
Cl3 O32 1.407(5) . . ?
Cl3 O33 1.399(6) . . ?
Cl3 O34 1.380(9) . . ?
Cl2 O21 1.440(6) . . ?
Cl2 O22 1.440(6) . . ?
Cl2 O23 1.439(5) . . ?
Cl2 O24 1.441(5) . . ?
Cl2 O21' 1.45(4) . . ?
Cl2 O22' 1.33(4) . . ?
Cl2 O23' 1.72(2) . . ?
Cl2 O24' 1.34(2) . . ?
O21 O21' 1.40(9) . . ?
O21 O23' 1.09(8) . . ?
O22 O21' 1.56(6) . . ?
O22 O24' 1.51(4) . . ?
O23 O22' .62(4) . . ?
O24 O24' 1.16(5) . . ?
