#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:20:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179964 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/58/7025811.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_7025811
loop_
_publ_author_name
'Buvailo, Andrii I.'
'Gumienna-Kontecka, Elzbieta'
'Pavlova, Svetlana V.'
'Fritsky, Igor O.'
'Haukka, Matti'
_publ_section_title
;
 Dimeric versus polymeric coordination in copper(II) cationic complexes
 with bis(chelating) oxime and amide ligands.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6266
_journal_page_last               6275
_journal_paper_doi               10.1039/c0dt00008f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C26 H50 Cl2 Cu2 N8 O18, 2(C H4 O)'
_chemical_formula_sum            'C28 H58 Cl2 Cu2 N8 O20'
_chemical_formula_weight         1024.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.862(5)
_cell_angle_beta                 100.172(6)
_cell_angle_gamma                104.269(5)
_cell_formula_units_Z            1
_cell_length_a                   7.9391(6)
_cell_length_b                   11.1600(5)
_cell_length_c                   13.9690(10)
_cell_measurement_reflns_used    1004
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1120.71(14)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker, 2004)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20908
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  0.9137
_exptl_absorpt_correction_T_min  0.7391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.715
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0483P)²+2.5943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                3626
_reflns_number_total             5134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00008f.txt
_cod_data_source_block           4b
_cod_original_cell_volume        1120.71(13)
_cod_database_code               7025811
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cu1 Cu 0.73401(6) 0.23591(4) 0.86356(3) 0.01593(13) Uani 1 1 d .
Cl1 Cl 0.31176(12) 0.18738(8) 0.67343(6) 0.0201(2) Uani 1 1 d .
O5 O 1.0069(3) 0.2563(2) 0.9518(2) 0.0268(6) Uani 1 1 d .
H1O H 1.0805 0.3323 1.0038 0.040 Uiso 1 1 d R
O2 O 0.7089(3) 0.0648(2) 0.76823(17) 0.0180(5) Uani 1 1 d .
O1 O 0.8275(4) 0.4151(2) 0.74475(19) 0.0234(6) Uani 1 1 d .
H3O H 0.8226 0.4619 0.8045 0.035 Uiso 1 1 d R
O3 O 1.3657(3) -0.1814(2) 1.03041(18) 0.0179(5) Uani 1 1 d .
O4 O 1.2137(3) -0.5129(2) 1.08035(19) 0.0208(6) Uani 1 1 d .
O6 O 0.3936(4) 0.2077(3) 0.77828(19) 0.0252(6) Uani 1 1 d .
O7 O 0.3295(4) 0.0690(3) 0.6117(2) 0.0355(7) Uani 1 1 d .
O8 O 0.4059(4) 0.2926(3) 0.6421(2) 0.0337(7) Uani 1 1 d .
O9 O 0.1298(4) 0.1821(4) 0.6611(3) 0.0508(9) Uani 1 1 d .
O10 O 0.4177(6) 0.5581(3) 0.6891(2) 0.0548(10) Uani 1 1 d .
H10O H 0.4330 0.4861 0.6769 0.082 Uiso 1 1 d R
N1 N 0.7881(4) 0.2906(3) 0.7466(2) 0.0173(6) Uani 1 1 d .
N2 N 0.7157(4) -0.0317(3) 0.6064(2) 0.0183(6) Uani 1 1 d .
H2N H 0.7281 -0.0200 0.5393 0.027 Uiso 1 1 d R
N3 N 1.2631(4) -0.4060(3) 1.0529(2) 0.0155(6) Uani 1 1 d .
N4 N 1.4077(4) -0.2643(3) 0.8755(2) 0.0162(6) Uani 1 1 d .
H4N H 1.3818 -0.3341 0.8239 0.024 Uiso 1 1 d R
C1 C 0.7677(5) 0.2004(3) 0.6637(3) 0.0164(7) Uani 1 1 d .
C2 C 0.7783(5) 0.2208(4) 0.5646(3) 0.0236(8) Uani 1 1 d .
H2A H 0.7729 0.3084 0.5674 0.035 Uiso 1 1 calc R
H2B H 0.6773 0.1559 0.5103 0.035 Uiso 1 1 calc R
H2C H 0.8917 0.2117 0.5502 0.035 Uiso 1 1 calc R
C3 C 0.7286(4) 0.0712(3) 0.6820(3) 0.0151(7) Uani 1 1 d .
C4 C 0.6791(5) -0.1629(3) 0.6144(3) 0.0225(8) Uani 1 1 d .
H4A H 0.5881 -0.2249 0.5521 0.027 Uiso 1 1 calc R
H4B H 0.6292 -0.1661 0.6741 0.027 Uiso 1 1 calc R
C5 C 0.8497(6) -0.2038(4) 0.6263(3) 0.0399(11) Uani 1 1 d .
H5A H 0.8162 -0.2968 0.6222 0.048 Uiso 1 1 calc R
H5B H 0.9016 -0.1956 0.5680 0.048 Uiso 1 1 calc R
C6 C 0.9890(6) -0.1285(4) 0.7222(4) 0.0359(10) Uani 1 1 d .
H6A H 0.9320 -0.1290 0.7797 0.043 Uiso 1 1 calc R
H6B H 1.0293 -0.0370 0.7224 0.043 Uiso 1 1 calc R
C7 C 1.1513(6) -0.1704(4) 0.7439(4) 0.0359(10) Uani 1 1 d .
H7A H 1.1122 -0.2604 0.7470 0.043 Uiso 1 1 calc R
H7B H 1.2062 -0.1733 0.6854 0.043 Uiso 1 1 calc R
C8 C 1.2919(6) -0.0898(4) 0.8386(3) 0.0358(10) Uani 1 1 d .
H8C H 1.2371 -0.0855 0.8974 0.043 Uiso 1 1 calc R
H8D H 1.3335 -0.0001 0.8352 0.043 Uiso 1 1 calc R
C9 C 1.4551(5) -0.1367(3) 0.8598(3) 0.0195(8) Uani 1 1 d .
H9C H 1.5105 -0.1421 0.8013 0.023 Uiso 1 1 calc R
H9D H 1.5450 -0.0725 0.9215 0.023 Uiso 1 1 calc R
C10 C 1.3167(5) -0.5282(3) 0.8937(3) 0.0206(8) Uani 1 1 d .
H10A H 1.2147 -0.5554 0.8336 0.031 Uiso 1 1 calc R
H10B H 1.3098 -0.5984 0.9243 0.031 Uiso 1 1 calc R
H10C H 1.4293 -0.5089 0.8728 0.031 Uiso 1 1 calc R
C11 C 1.0898(6) 0.1618(4) 0.9610(4) 0.0391(11) Uani 1 1 d .
H11A H 1.0000 0.0754 0.9329 0.059 Uiso 1 1 calc R
H11B H 1.1448 0.1778 1.0335 0.059 Uiso 1 1 calc R
H11C H 1.1828 0.1658 0.9232 0.059 Uiso 1 1 calc R
C12 C 1.3111(4) -0.4100(3) 0.9698(3) 0.0146(7) Uani 1 1 d .
C13 C 1.3635(4) -0.2780(3) 0.9590(3) 0.0149(7) Uani 1 1 d .
C14 C 0.2787(13) 0.5303(7) 0.6024(5) 0.108(3) Uani 1 1 d .
H14A H 0.1760 0.4600 0.6019 0.161 Uiso 1 1 calc R
H14B H 0.3203 0.5031 0.5407 0.161 Uiso 1 1 calc R
H14C H 0.2421 0.6083 0.6037 0.161 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3 Cu1 O3 81.76(11) 2_757 2_757
N3 Cu1 N1 96.15(12) 2_757 .
O3 Cu1 N1 169.22(11) 2_757 .
N3 Cu1 O2 173.72(11) 2_757 .
O3 Cu1 O2 100.04(10) 2_757 .
N1 Cu1 O2 80.95(11) . .
N3 Cu1 O5 92.85(11) 2_757 .
O3 Cu1 O5 89.30(10) 2_757 .
N1 Cu1 O5 101.39(11) . .
O2 Cu1 O5 93.18(10) . .
O9 Cl1 O6 110.02(19) . .
O9 Cl1 O7 111.2(2) . .
O6 Cl1 O7 108.76(16) . .
O9 Cl1 O8 109.8(2) . .
O6 Cl1 O8 109.23(17) . .
O7 Cl1 O8 107.74(17) . .
C11 O5 Cu1 130.3(2) . .
C11 O5 H1O 104.7 . .
Cu1 O5 H1O 123.6 . .
C3 O2 Cu1 112.3(2) . .
N1 O1 H3O 105.8 . .
C13 O3 Cu1 111.5(2) . 2_757
C14 O10 H10O 97.9 . .
C1 N1 O1 118.1(3) . .
C1 N1 Cu1 117.0(2) . .
O1 N1 Cu1 124.6(2) . .
C3 N2 C4 123.6(3) . .
C3 N2 H2N 118.2 . .
C4 N2 H2N 118.1 . .
C12 N3 O4 121.5(3) . .
C12 N3 Cu1 116.3(2) . 2_757
O4 N3 Cu1 122.3(2) . 2_757
C13 N4 C9 121.3(3) . .
C13 N4 H4N 117.4 . .
C9 N4 H4N 119.5 . .
N1 C1 C2 125.0(3) . .
N1 C1 C3 109.9(3) . .
C2 C1 C3 125.1(3) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O2 C3 N2 122.5(3) . .
O2 C3 C1 119.4(3) . .
N2 C3 C1 118.1(3) . .
N2 C4 C5 111.2(3) . .
N2 C4 H4A 109.4 . .
C5 C4 H4A 109.4 . .
N2 C4 H4B 109.4 . .
C5 C4 H4B 109.4 . .
H4A C4 H4B 108.0 . .
C6 C5 C4 115.0(4) . .
C6 C5 H5A 108.5 . .
C4 C5 H5A 108.5 . .
C6 C5 H5B 108.5 . .
C4 C5 H5B 108.5 . .
H5A C5 H5B 107.5 . .
C5 C6 C7 118.2(4) . .
C5 C6 H6A 107.8 . .
C7 C6 H6A 107.8 . .
C5 C6 H6B 107.8 . .
C7 C6 H6B 107.8 . .
H6A C6 H6B 107.1 . .
C8 C7 C6 116.9(4) . .
C8 C7 H7A 108.1 . .
C6 C7 H7A 108.1 . .
C8 C7 H7B 108.1 . .
C6 C7 H7B 108.1 . .
H7A C7 H7B 107.3 . .
C7 C8 C9 115.6(4) . .
C7 C8 H8C 108.4 . .
C9 C8 H8C 108.4 . .
C7 C8 H8D 108.4 . .
C9 C8 H8D 108.4 . .
H8C C8 H8D 107.4 . .
N4 C9 C8 112.0(3) . .
N4 C9 H9C 109.2 . .
C8 C9 H9C 109.2 . .
N4 C9 H9D 109.2 . .
C8 C9 H9D 109.2 . .
H9C C9 H9D 107.9 . .
C12 C10 H10A 109.5 . .
C12 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C12 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O5 C11 H11A 109.5 . .
O5 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
O5 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N3 C12 C10 125.9(3) . .
N3 C12 C13 110.6(3) . .
C10 C12 C13 123.5(3) . .
O3 C13 N4 121.4(3) . .
O3 C13 C12 119.4(3) . .
N4 C13 C12 119.2(3) . .
O10 C14 H14A 109.5 . .
O10 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O10 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.949(3) 2_757
Cu1 O3 1.957(2) 2_757
Cu1 N1 1.963(3) .
Cu1 O2 1.968(2) .
Cu1 O5 2.222(3) .
Cl1 O9 1.409(3) .
Cl1 O6 1.428(3) .
Cl1 O7 1.435(3) .
Cl1 O8 1.440(3) .
O5 C11 1.393(5) .
O5 H1O 0.9373 .
O2 C3 1.259(4) .
O1 N1 1.356(4) .
O1 H3O 0.8766 .
O3 C13 1.261(4) .
O3 Cu1 1.957(2) 2_757
O4 N3 1.334(4) .
O10 C14 1.395(8) .
O10 H10O 0.8217 .
N1 C1 1.279(4) .
N2 C3 1.314(4) .
N2 C4 1.457(5) .
N2 H2N 0.9986 .
N3 C12 1.279(4) .
N3 Cu1 1.949(3) 2_757
N4 C13 1.310(4) .
N4 C9 1.464(4) .
N4 H4N 0.8655 .
C1 C2 1.472(5) .
C1 C3 1.496(5) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C4 C5 1.527(6) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.471(6) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.484(6) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.476(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.522(5) .
C8 H8C 0.9900 .
C8 H8D 0.9900 .
C9 H9C 0.9900 .
C9 H9D 0.9900 .
C10 C12 1.483(4) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.483(5) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O10 H10O O8 0.82 2.04 2.840(4) 166.2 .
N2 H2N O7 1.00 1.97 2.911(4) 155.2 2_656
N2 H2N Cl1 1.00 2.99 3.792(3) 137.9 2_656
