#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/07/7100705.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_7100705
loop_
_publ_author_name
'Debashis Ray'
'Guillem Aromi'
'Manindranath Bera'
'Wing-tak Wong'
_publ_section_title
;
Structure and Properties of a New Double-Stranded
[CuII2]2 Cluster Helicate
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b514126e
_journal_year                    2006
_chemical_formula_moiety         'C28 H52 Cu4 N12 O4, 4(Cl O4), 2 (H2 O)'
_chemical_formula_sum            'C28 H56 Cl4 Cu4 N12 O22'
_chemical_formula_weight         1308.81
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.96(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.032(4)
_cell_length_b                   13.538(2)
_cell_length_c                   16.990(3)
_cell_measurement_temperature    298(1)
_cell_volume                     4975.2(15)
_exptl_crystal_density_diffrn    1.747
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C28 H56 Cl4 Cu4 N12 O22 '
_cod_database_code               7100705
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu(1) Cu 0.02686(2) 0.19921(4) 0.16645(3) 0.0427(1) Uani 1.00 1 d . . .
Cu(2) Cu -0.04904(2) 0.43539(4) 0.16474(3) 0.04196(13) Uani 1.00 1 d . . .
Cl(1) Cl 0.07014(7) 0.71571(10) 0.03566(8) 0.0699(4) Uani 1.00 1 d . . .
Cl(2) Cl 0.34056(6) 0.41468(10) 0.10305(9) 0.0711(4) Uani 1.00 1 d . . .
O(1) O 0.03858(12) 0.4211(2) 0.1866(2) 0.0438(8) Uani 1.00 1 d . . .
O(2) O -0.05512(12) 0.2154(2) 0.1883(2) 0.0428(8) Uani 1.00 1 d . . .
O(3) O 0.0488(2) 0.6218(3) 0.0066(3) 0.108(2) Uani 1.00 1 d . . .
O(4) O 0.1332(2) 0.7231(5) 0.0338(3) 0.139(2) Uani 1.00 1 d . . .
O(5) O 0.0381(3) 0.7884(3) -0.0146(2) 0.119(2) Uani 1.00 1 d . . .
O(6) O 0.0609(2) 0.7292(4) 0.1154(2) 0.111(2) Uani 1.00 1 d . . .
O(7) O 0.3247(3) 0.4506(5) 0.1748(4) 0.150(3) Uani 1.00 1 d . . .
O(8) O 0.2888(3) 0.4166(6) 0.0460(3) 0.176(3) Uani 1.00 1 d . . .
O(9) O 0.3575(4) 0.3249(5) 0.1194(6) 0.248(5) Uani 1.00 1 d . . .
O(10) O 0.3847(2) 0.4733(5) 0.0796(3) 0.164(3) Uani 1.00 1 d . . .
O(11) O 0.3168(3) 0.2589(10) 0.2786(5) 0.294(5) Uani 1.00 1 d . . .
N(1) N 0.0624(1) 0.3362(2) 0.1645(2) 0.0398(9) Uani 1.00 1 d . . .
N(2) N 0.1070(2) 0.1703(3) 0.1396(2) 0.0517(11) Uani 1.00 1 d . . .
N(3) N 0.0135(2) 0.0508(3) 0.1535(2) 0.0534(11) Uani 1.00 1 d . . .
N(4) N -0.0847(1) 0.2999(2) 0.1629(2) 0.0400(9) Uani 1.00 1 d . . .
N(5) N -0.1359(2) 0.4659(3) 0.1279(2) 0.0501(10) Uani 1.00 1 d . . .
N(6) N -0.0367(2) 0.5824(3) 0.1514(2) 0.0486(11) Uani 1.00 1 d . . .
C(1) C 0.1546(2) 0.4335(4) 0.1559(3) 0.069(2) Uani 1.00 1 d . . .
C(2) C 0.1184(2) 0.3401(3) 0.1518(3) 0.0484(12) Uani 1.00 1 d . . .
C(3) C 0.1430(2) 0.2421(4) 0.1344(3) 0.055(1) Uani 1.00 1 d . . .
C(4) C 0.2057(3) 0.2344(5) 0.1143(4) 0.097(2) Uani 1.00 1 d . . .
C(5) C 0.1177(2) 0.0659(4) 0.1235(3) 0.062(2) Uani 1.00 1 d . . .
C(6) C 0.0541(2) 0.0225(4) 0.0962(3) 0.064(2) Uani 1.00 1 d . . .
C(7) C 0.0256(3) -0.0118(4) 0.2261(4) 0.071(2) Uani 1.00 1 d . . .
C(8) C -0.1801(2) 0.2036(4) 0.1444(3) 0.068(2) Uani 1.00 1 d . . .
C(9) C -0.1441(2) 0.2958(3) 0.1432(3) 0.0461(11) Uani 1.00 1 d . . .
C(10) C -0.1725(2) 0.3932(4) 0.1177(3) 0.0550(13) Uani 1.00 1 d . . .
C(11) C -0.2401(2) 0.3992(5) 0.0835(4) 0.108(2) Uani 1.00 1 d . . .
C(12) C -0.1484(2) 0.5689(3) 0.1046(3) 0.063(1) Uani 1.00 1 d . . .
C(13) C -0.0893(2) 0.6102(3) 0.0857(3) 0.060(1) Uani 1.00 1 d . . .
C(14) C -0.0319(2) 0.6465(4) 0.2228(3) 0.058(2) Uani 1.00 1 d . . .
H(1) H 0.1732(2) 0.4386(4) 0.1100(3) 0.083(2) Uiso 1.00 1 c . . .
H(2) H 0.1278(2) 0.4882(4) 0.1574(3) 0.083(2) Uiso 1.00 1 c . . .
H(3) H 0.1859(2) 0.4334(4) 0.2029(3) 0.083(2) Uiso 1.00 1 c . . .
H(4) H 0.2207(3) 0.2987(5) 0.1062(4) 0.116(3) Uiso 1.00 1 c . . .
H(5) H 0.2034(3) 0.1966(5) 0.0667(4) 0.116(3) Uiso 1.00 1 c . . .
H(6) H 0.2329(3) 0.2030(5) 0.1570(4) 0.116(3) Uiso 1.00 1 c . . .
H(7) H 0.1415(2) 0.0597(4) 0.0827(3) 0.075(2) Uiso 1.00 1 c . . .
H(8) H 0.1384(2) 0.0338(4) 0.1708(3) 0.075(2) Uiso 1.00 1 c . . .
H(9) H 0.0369(2) 0.0470(4) 0.0443(3) 0.077(2) Uiso 1.00 1 c . . .
H(10) H 0.0571(2) -0.0474(4) 0.0942(3) 0.077(2) Uiso 1.00 1 c . . .
H(11) H -0.023(2) 0.043(3) 0.127(3) 0.051(13) Uiso 1.00 1 c . . .
H(12) H 0.065(3) 0.002(4) 0.254(3) 0.08(2) Uiso 1.00 1 c . . .
H(13) H 0.035(3) -0.075(4) 0.212(3) 0.09(2) Uiso 1.00 1 c . . .
H(14) H -0.1554(2) 0.1556(4) 0.1764(3) 0.082(2) Uiso 1.00 1 c . . .
H(15) H -0.1922(2) 0.1792(4) 0.0912(3) 0.082(2) Uiso 1.00 1 c . . .
H(16) H -0.2159(2) 0.2167(4) 0.1662(3) 0.082(2) Uiso 1.00 1 c . . .
H(17) H -0.2581(2) 0.3355(5) 0.0843(4) 0.130(3) Uiso 1.00 1 c . . .
H(18) H -0.2592(2) 0.4435(5) 0.1146(4) 0.130(3) Uiso 1.00 1 c . . .
H(19) H -0.2458(2) 0.4223(5) 0.0298(4) 0.130(3) Uiso 1.00 1 c . . .
H(20) H -0.1601(2) 0.6048(3) 0.1474(3) 0.075(2) Uiso 1.00 1 c . . .
H(21) H -0.1806(2) 0.5726(3) 0.0587(3) 0.075(2) Uiso 1.00 1 c . . .
H(22) H -0.0921(2) 0.6801(3) 0.0817(3) 0.072(2) Uiso 1.00 1 c . . .
H(23) H -0.0825(2) 0.5837(3) 0.0363(3) 0.072(2) Uiso 1.00 1 c . . .
H(24) H -0.010(2) 0.585(3) 0.135(3) 0.04(2) Uiso 1.00 1 c . . .
H(25) H -0.041(2) 0.708(4) 0.204(3) 0.07(2) Uiso 1.00 1 c . . .
H(26) H -0.065(2) 0.624(4) 0.248(3) 0.08(2) Uiso 1.00 1 c . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu(1) O(2) 1.924(3) yes . .
Cu(1) N(1) 2.015(3) yes . .
Cu(1) N(2) 1.944(4) yes . .
Cu(1) N(3) 2.036(4) yes . .
Cu(2) O(1) 1.905(3) yes . .
Cu(2) N(4) 1.994(3) yes . .
Cu(2) N(5) 1.942(3) yes . .
Cu(2) N(6) 2.026(4) yes . .
Cl(1) O(3) 1.412(4) yes . .
Cl(1) O(4) 1.400(5) yes . .
Cl(1) O(5) 1.403(5) yes . .
Cl(1) O(6) 1.420(4) yes . .
Cl(2) O(7) 1.416(6) yes . .
Cl(2) O(8) 1.349(5) yes . .
Cl(2) O(9) 1.287(7) yes . .
Cl(2) O(10) 1.371(6) yes . .
O(1) N(1) 1.347(4) yes . .
O(2) N(4) 1.346(4) yes . .
N(1) C(2) 1.294(5) yes . .
N(2) C(3) 1.270(6) yes . .
N(2) C(5) 1.468(6) yes . .
N(3) C(6) 1.492(7) yes . .
N(3) C(7) 1.479(7) yes . .
N(3) H(11) 0.84(4) no . .
N(4) C(9) 1.288(5) yes . .
N(5) C(10) 1.263(6) yes . .
N(5) C(12) 1.461(6) yes . .
N(6) C(13) 1.496(6) yes . .
N(6) C(14) 1.479(7) yes . .
N(6) H(24) 0.71(5) no . .
C(1) C(2) 1.490(7) yes . .
C(1) H(1) 0.950(8) no . .
C(1) H(2) 0.950(7) no . .
C(1) H(3) 0.950(7) no . .
C(2) C(3) 1.483(7) yes . .
C(3) C(4) 1.487(8) yes . .
C(4) H(4) 0.950(9) no . .
C(4) H(5) 0.95(1) no . .
C(4) H(6) 0.950(9) no . .
C(5) C(6) 1.508(7) yes . .
C(5) H(7) 0.950(8) no . .
C(5) H(8) 0.950(7) no . .
C(6) H(9) 0.950(7) no . .
C(6) H(10) 0.950(7) no . .
C(7) H(12) 0.93(5) no . .
C(7) H(13) 0.92(6) no . .
C(8) C(9) 1.482(6) yes . .
C(8) H(14) 0.950(7) no . .
C(8) H(15) 0.950(8) no . .
C(8) H(16) 0.950(7) no . .
C(9) C(10) 1.489(6) yes . .
C(10) C(11) 1.493(6) yes . .
C(11) H(17) 0.950(9) no . .
C(11) H(18) 0.95(1) no . .
C(11) H(19) 0.95(1) no . .
C(12) C(13) 1.508(7) yes . .
C(12) H(20) 0.950(7) no . .
C(12) H(21) 0.950(6) no . .
C(13) H(22) 0.950(7) no . .
C(13) H(23) 0.950(7) no . .
C(14) H(25) 0.90(5) no . .
C(14) H(26) 0.96(6) no . .
