#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101108.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_1101108
loop_
_publ_author_name
'José M. Seco'
'Miguel Quirós'
'María J. González Garmendia'
_publ_section_title
;
  Synthesis, X-ray crystal structure and spectroscopic, magnetic and EPR
  studies of copper(II) dimers with methoxy-di-(2-pyridyl)methoxide as
  bridging ligand
;
_journal_name_full               Polyhedron
_journal_page_first              1005
_journal_page_last               1013
_journal_paper_doi               10.1016/S0277-5387(00)00356-9
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C70 H54 Cl2 Cu2 N12 O14'
_chemical_formula_weight         1485.23
_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                90.00
_cell_angle_beta                 112.478(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.522(3)
_cell_length_b                   13.6089(10)
_cell_length_c                   22.327(2)
_cell_measurement_temperature    293(2)
_cell_volume                     6604.0(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.494
_refine_ls_R_factor_obs          0.0496
_refine_ls_wR_factor_obs         0.1402
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1101108
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu Cu 0.07107(2) 0.41371(3) 0.28009(2) 0.0359(2) Uani 1 d . .
N1A N 0.09685(14) 0.5604(2) 0.28095(14) 0.0416(7) Uani 1 d . .
C2A C 0.1445(2) 0.5938(3) 0.3335(2) 0.0381(8) Uani 1 d . .
C3A C 0.1805(2) 0.5241(3) 0.3814(2) 0.0410(8) Uani 1 d . .
N4A N 0.1652(2) 0.4277(2) 0.3712(2) 0.0507(8) Uani 1 d . .
C5A C 0.1985(2) 0.3637(3) 0.4152(2) 0.0697(13) Uani 1 d . .
H5A H 0.1883(2) 0.2975(3) 0.4086(2) 0.100 Uiso 1 d R .
C6A C 0.2486(2) 0.3896(4) 0.4704(2) 0.080(2) Uani 1 d . .
H6A H 0.2703(2) 0.3418(4) 0.5001(2) 0.100 Uiso 1 d R .
C7A C 0.2650(2) 0.4862(4) 0.4813(2) 0.0667(12) Uani 1 d . .
H7A H 0.2986(2) 0.5043(4) 0.5181(2) 0.100 Uiso 1 d R .
C8A C 0.2305(2) 0.5578(3) 0.4362(2) 0.0488(9) Uani 1 d . .
C9A C 0.2447(2) 0.6592(3) 0.4430(2) 0.0576(11) Uani 1 d . .
H9A H 0.2780(2) 0.6808(3) 0.4791(2) 0.100 Uiso 1 d R .
C10A C 0.2112(2) 0.7248(3) 0.3989(2) 0.0550(10) Uani 1 d . .
H10A H 0.2215(2) 0.7910(3) 0.4049(2) 0.100 Uiso 1 d R .
C11A C 0.1598(2) 0.6947(3) 0.3423(2) 0.0450(8) Uani 1 d . .
C12A C 0.1239(2) 0.7600(3) 0.2947(2) 0.0564(10) Uani 1 d . .
H12A H 0.1322(2) 0.8271(3) 0.2992(2) 0.100 Uiso 1 d R .
C13A C 0.0765(2) 0.7251(3) 0.2418(2) 0.0610(11) Uani 1 d . .
H13A H 0.0526(2) 0.7681(3) 0.2097(2) 0.100 Uiso 1 d R .
C14A C 0.0642(2) 0.6249(3) 0.2363(2) 0.0521(10) Uani 1 d . .
H14A H 0.0319(2) 0.6019(3) 0.1999(2) 0.100 Uiso 1 d R .
N1P N 0.06097(13) 0.2757(2) 0.31350(14) 0.0378(6) Uani 1 d . .
C2P C 0.03439(15) 0.2800(2) 0.3569(2) 0.0370(7) Uani 1 d . .
C3P C 0.0068(2) 0.3800(2) 0.3615(2) 0.0352(7) Uani 1 d . .
O31P O 0.01186(11) 0.4442(2) 0.31734(11) 0.0362(5) Uani 1 d . .
O32P O 0.04014(12) 0.4088(2) 0.42732(11) 0.0455(6) Uani 1 d . .
C32P C 0.0375(2) 0.5116(3) 0.4386(2) 0.0628(12) Uani 1 d . .
H31P H 0.0573(14) 0.5248(5) 0.4841(3) 0.100 Uiso 1 d R .
H32P H -0.0048(2) 0.5321(6) 0.4236(16) 0.100 Uiso 1 d R .
H33P H 0.0580(14) 0.5471(4) 0.4155(14) 0.100 Uiso 1 d R .
C4P C -0.0620(2) 0.3667(2) 0.3501(2) 0.0389(8) Uani 1 d . .
N5P N -0.10214(13) 0.3727(2) 0.28869(14) 0.0393(7) Uani 1 d . .
C6P C -0.1618(2) 0.3569(3) 0.2754(2) 0.0513(9) Uani 1 d . .
H6P H -0.1896(2) 0.3610(3) 0.2326(2) 0.100 Uiso 1 d R .
C7P C -0.1841(2) 0.3346(3) 0.3227(2) 0.0602(11) Uani 1 d . .
H7P H -0.2258(2) 0.3230(3) 0.3121(2) 0.100 Uiso 1 d R .
C8P C -0.1433(2) 0.3296(3) 0.3859(2) 0.0579(11) Uani 1 d . .
H8P H -0.1571(2) 0.3162(3) 0.4189(2) 0.100 Uiso 1 d R .
C9P C -0.0812(2) 0.3453(3) 0.4000(2) 0.0499(9) Uani 1 d . .
H9P H -0.0529(2) 0.3415(3) 0.4425(2) 0.100 Uiso 1 d R .
C10P C 0.0327(2) 0.1996(3) 0.3944(2) 0.0507(9) Uani 1 d . .
H10P H 0.0140(2) 0.2044(3) 0.4242(2) 0.100 Uiso 1 d R .
C11P C 0.0589(2) 0.1127(3) 0.3866(2) 0.0598(11) Uani 1 d . .
H11P H 0.0587(2) 0.0582(3) 0.4117(2) 0.100 Uiso 1 d R .
C12P C 0.0851(2) 0.1069(3) 0.3408(2) 0.0581(11) Uani 1 d . .
H12P H 0.1022(2) 0.0485(3) 0.3340(2) 0.100 Uiso 1 d R .
C13P C 0.0857(2) 0.1899(3) 0.3056(2) 0.0495(9) Uani 1 d . .
H13P H 0.1040(2) 0.1865(3) 0.2754(2) 0.100 Uiso 1 d R .
N1Q N 0.1358(2) -0.0061(2) 0.2434(2) 0.0559(9) Uani 1 d . .
C2Q C 0.1892(2) 0.0391(3) 0.2538(2) 0.0490(9) Uani 1 d . .
C3Q C 0.2318(2) 0.0412(3) 0.3241(2) 0.0536(10) Uani 1 d . .
O3Q O 0.2280(2) -0.0211(2) 0.3614(2) 0.0712(9) Uani 1 d . .
C4Q C 0.2799(2) 0.1193(3) 0.3493(2) 0.0529(10) Uani 1 d . .
N5Q N 0.2715(2) 0.2043(3) 0.3175(2) 0.0726(12) Uani 1 d . .
C6Q C 0.3141(2) 0.2725(4) 0.3421(3) 0.086(2) Uani 1 d . .
H6Q H 0.3084(2) 0.3324(4) 0.3205(3) 0.100 Uiso 1 d R .
C7Q C 0.3661(2) 0.2616(4) 0.3974(3) 0.080(2) Uani 1 d . .
H7Q H 0.3946(2) 0.3122(4) 0.4127(3) 0.100 Uiso 1 d R .
C8Q C 0.3742(3) 0.1742(5) 0.4289(3) 0.092(2) Uani 1 d . .
H8Q H 0.4093(3) 0.1629(5) 0.4659(3) 0.100 Uiso 1 d R .
C9Q C 0.3307(3) 0.1023(4) 0.4047(3) 0.083(2) Uani 1 d . .
H9Q H 0.3352(3) 0.0425(4) 0.4262(3) 0.100 Uiso 1 d R .
C10Q C 0.2031(2) 0.0776(4) 0.2040(2) 0.0653(12) Uani 1 d . .
H10Q H 0.2410(2) 0.1076(4) 0.2127(2) 0.100 Uiso 1 d R .
C11Q C 0.1606(3) 0.0707(4) 0.1413(2) 0.0732(14) Uani 1 d . .
H11Q H 0.1694(3) 0.0963(4) 0.1072(2) 0.100 Uiso 1 d R .
C12Q C 0.1049(2) 0.0259(3) 0.1303(2) 0.0682(12) Uani 1 d . .
H12Q H 0.0751(2) 0.0209(3) 0.0885(2) 0.100 Uiso 1 d R .
C13Q C 0.0950(2) -0.0112(3) 0.1825(2) 0.0660(12) Uani 1 d . .
H13Q H 0.0575(2) -0.0415(3) 0.1753(2) 0.100 Uiso 1 d R .
Cl Cl 0.05762(5) 0.82581(8) 0.44457(5) 0.0618(3) Uani 1 d D .
O1L O 0.0386(3) 0.8557(5) 0.3819(2) 0.157(2) Uani 1 d D .
O2L O 0.1018(4) 0.8991(7) 0.4786(5) 0.149(3) Uiso 0.67 d PD 1
O3L O 0.0967(4) 0.7397(6) 0.4623(4) 0.127(2) Uiso 0.67 d PD 1
O4L O 0.0160(5) 0.8318(8) 0.4740(5) 0.160(3) Uiso 0.67 d PD 1
O2L' O 0.1141(7) 0.8196(16) 0.4876(8) 0.149(3) Uiso 0.33 d PD 2
O3L' O 0.0231(7) 0.7375(11) 0.4348(7) 0.127(2) Uiso 0.33 d PD 2
O4L' O 0.0222(9) 0.8960(14) 0.4690(10) 0.160(3) Uiso 0.33 d PD 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O31P 1.921(2) . ?
Cu N5P 2.015(3) 2 ?
Cu N1P 2.068(3) . ?
Cu N1A 2.084(3) . ?
Cu O31P 2.338(2) 2 ?
Cu N4A 2.374(3) . ?
N1A C14A 1.330(5) . ?
N1A C2A 1.354(4) . ?
C2A C11A 1.414(5) . ?
C2A C3A 1.439(5) . ?
C3A N4A 1.356(5) . ?
C3A C8A 1.410(5) . ?
N4A C5A 1.323(5) . ?
C5A C6A 1.385(6) . ?
C6A C7A 1.365(7) . ?
C7A C8A 1.413(6) . ?
C8A C9A 1.415(6) . ?
C9A C10A 1.340(6) . ?
C10A C11A 1.434(5) . ?
C11A C12A 1.395(6) . ?
C12A C13A 1.363(6) . ?
C13A C14A 1.389(6) . ?
N1P C2P 1.340(5) . ?
N1P C13P 1.345(5) . ?
C2P C10P 1.387(5) . ?
C2P C3P 1.528(5) . ?
C3P O31P 1.355(4) . ?
C3P O32P 1.432(4) . ?
C3P C4P 1.550(5) . ?
O31P Cu 2.338(2) 2 ?
O32P C32P 1.426(5) . ?
C4P N5P 1.338(5) . ?
C4P C9P 1.382(5) . ?
N5P C6P 1.337(5) . ?
N5P Cu 2.015(3) 2 ?
C6P C7P 1.380(6) . ?
C7P C8P 1.372(6) . ?
C8P C9P 1.388(6) . ?
C10P C11P 1.375(6) . ?
C11P C12P 1.385(6) . ?
C12P C13P 1.379(6) . ?
N1Q C13Q 1.334(6) . ?
N1Q C2Q 1.337(5) . ?
C2Q C10Q 1.378(6) . ?
C2Q C3Q 1.504(6) . ?
C3Q O3Q 1.217(5) . ?
C3Q C4Q 1.497(6) . ?
C4Q N5Q 1.331(5) . ?
C4Q C9Q 1.371(6) . ?
N5Q C6Q 1.322(6) . ?
C6Q C7Q 1.374(7) . ?
C7Q C8Q 1.358(8) . ?
C8Q C9Q 1.369(8) . ?
C10Q C11Q 1.378(7) . ?
C11Q C12Q 1.379(7) . ?
C12Q C13Q 1.370(7) . ?
Cl O2L' 1.311(15) . ?
Cl O1L 1.359(5) . ?
Cl O4L 1.375(10) . ?
Cl O3L' 1.419(14) . ?
Cl O2L 1.430(9) . ?
Cl O3L 1.448(8) . ?
Cl O4L' 1.50(2) . ?
