#------------------------------------------------------------------------------
#$Date: 2021-02-22 10:02:54 +0200 (Mon, 22 Feb 2021) $
#$Revision: 262125 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/05/1560506.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_1560506
loop_
_publ_author_name
'Paul, Aparup'
'Bertolasi, Valerio'
'Figuerola, Albert'
'Manna, Subal Chandra'
_publ_section_title
;
 Structural and magnetic characterization of three tetranuclear Cu(II)
 complexes with face-sharing-dicubane/double-open-cubane like core
 framework
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              29
_journal_page_last               38
_journal_paper_doi               10.1016/j.jssc.2017.02.009
_journal_volume                  249
_journal_year                    2017
_chemical_formula_moiety         'C22 H26 Cu2 N2 O4'
_chemical_formula_sum            'C22 H26 Cu2 N2 O4'
_chemical_formula_weight         509.53
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.063(2)
_cell_angle_beta                 97.907(2)
_cell_angle_gamma                106.4407(16)
_cell_formula_units_Z            2
_cell_length_a                   8.7510(4)
_cell_length_b                   11.3271(5)
_cell_length_c                   12.3969(6)
_cell_measurement_reflns_used    13460
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      3.02
_cell_volume                     1108.12(9)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13460
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.949
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5199
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0841P)²+0.7488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                4047
_reflns_number_total             5199
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            JSSC-2017-249-29.cif
_cod_data_source_block           icvu-204
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_database_code               1560506
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.49838(5) 0.05719(4) 0.39311(3) 0.05199(15) Uani 1 1 d . . .
O1 O 0.4906(4) -0.1033(2) 0.2892(2) 0.0632(7) Uani 1 1 d . . .
C1 C 0.5481(4) -0.1194(4) 0.1955(3) 0.0545(8) Uani 1 1 d . . .
C2 C 0.5419(5) -0.2443(4) 0.1341(3) 0.0658(10) Uani 1 1 d . . .
H2 H 0.4997 -0.3132 0.1611 0.079 Uiso 1 1 calc R . .
C3 C 0.5975(6) -0.2662(5) 0.0343(4) 0.0771(12) Uani 1 1 d . . .
H3 H 0.5929 -0.3498 -0.0043 0.093 Uiso 1 1 calc R . .
C4 C 0.6595(6) -0.1674(5) -0.0095(4) 0.0823(13) Uani 1 1 d . . .
H4 H 0.6950 -0.1840 -0.0775 0.099 Uiso 1 1 calc R . .
C5 C 0.6681(6) -0.0445(5) 0.0486(4) 0.0741(11) Uani 1 1 d . . .
H5 H 0.7112 0.0227 0.0198 0.089 Uiso 1 1 calc R . .
C6 C 0.6129(5) -0.0167(4) 0.1519(3) 0.0587(8) Uani 1 1 d . . .
C7 C 0.6285(6) 0.1156(4) 0.2061(3) 0.0683(10) Uani 1 1 d . B .
H7 H 0.6688 0.1750 0.1687 0.082 Uiso 1 1 calc R . .
N1 N 0.5915(5) 0.1592(3) 0.3020(3) 0.0663(8) Uani 1 1 d D . .
C9 C 0.5541(8) 0.3205(4) 0.4512(4) 0.0871(15) Uani 1 1 d D . .
H9A H 0.6114 0.4029 0.5106 0.104 Uiso 1 1 calc R A 1
H9B H 0.4509 0.3246 0.4151 0.104 Uiso 1 1 calc R A 1
O2 O 0.5218(3) 0.2220(2) 0.5024(2) 0.0518(5) Uani 1 1 d . B .
C8A C 0.6517(8) 0.3031(5) 0.3652(5) 0.0630(17) Uiso 0.624(8) 1 d PD B 1
H8A H 0.6253 0.3474 0.3106 0.076 Uiso 0.624(8) 1 calc PR B 1
C10A C 0.8293(11) 0.3588(9) 0.4149(9) 0.104(3) Uiso 0.624(8) 1 d PD B 1
H10A H 0.8874 0.3390 0.3550 0.125 Uiso 0.624(8) 1 calc PR B 1
H10B H 0.8575 0.3194 0.4721 0.125 Uiso 0.624(8) 1 calc PR B 1
C11A C 0.8848(18) 0.5087(11) 0.4716(12) 0.146(5) Uiso 0.624(8) 1 d PD B 1
H11A H 0.8163 0.5434 0.4310 0.220 Uiso 0.624(8) 1 calc PR B 1
H11B H 0.9964 0.5468 0.4685 0.220 Uiso 0.624(8) 1 calc PR B 1
H11C H 0.8760 0.5281 0.5501 0.220 Uiso 0.624(8) 1 calc PR B 1
C8B C 0.5646(13) 0.2906(7) 0.3340(6) 0.052(2) Uiso 0.376(8) 1 d PD B 2
H8B H 0.4513 0.2692 0.2932 0.063 Uiso 0.376(8) 1 calc PR B 2
C10B C 0.6561(14) 0.3914(9) 0.2893(9) 0.066(3) Uiso 0.376(8) 1 d PD B 2
H10C H 0.6108 0.3653 0.2074 0.080 Uiso 0.376(8) 1 calc PR B 2
H10D H 0.7686 0.3927 0.2993 0.080 Uiso 0.376(8) 1 calc PR B 2
C11B C 0.6579(18) 0.5329(11) 0.3436(12) 0.088(4) Uiso 0.376(8) 1 d PD B 2
H11D H 0.5598 0.5426 0.3078 0.131 Uiso 0.376(8) 1 calc PR B 2
H11E H 0.7513 0.5930 0.3319 0.131 Uiso 0.376(8) 1 calc PR B 2
H11F H 0.6638 0.5498 0.4243 0.131 Uiso 0.376(8) 1 calc PR B 2
Cu2 Cu 0.69406(5) 0.23280(4) 0.62983(3) 0.05036(15) Uani 1 1 d . . .
O3 O 0.7298(3) 0.4075(2) 0.7109(2) 0.0656(7) Uani 1 1 d . B .
C12 C 0.8607(4) 0.4889(3) 0.7886(3) 0.0535(8) Uani 1 1 d . . .
C13 C 0.8639(5) 0.6159(4) 0.8401(3) 0.0636(9) Uani 1 1 d . B .
H13 H 0.7743 0.6397 0.8174 0.076 Uiso 1 1 calc R . .
C14 C 0.9947(6) 0.7055(4) 0.9225(4) 0.0698(10) Uani 1 1 d . . .
H14 H 0.9924 0.7888 0.9541 0.084 Uiso 1 1 calc R B .
C15 C 1.1304(5) 0.6750(4) 0.9599(4) 0.0695(10) Uani 1 1 d . B .
H15 H 1.2186 0.7364 1.0165 0.083 Uiso 1 1 calc R . .
C16 C 1.1321(5) 0.5528(4) 0.9120(4) 0.0697(10) Uani 1 1 d . . .
H16 H 1.2230 0.5314 0.9364 0.084 Uiso 1 1 calc R B .
C17 C 0.9996(4) 0.4576(3) 0.8261(3) 0.0569(8) Uani 1 1 d . B .
C18 C 1.0153(5) 0.3321(4) 0.7821(3) 0.0629(9) Uani 1 1 d . . .
H18 H 1.1124 0.3210 0.8108 0.075 Uiso 1 1 calc R B .
N2 N 0.9055(4) 0.2343(3) 0.7062(3) 0.0565(7) Uani 1 1 d . B .
C19 C 0.9350(5) 0.1092(4) 0.6676(4) 0.0642(9) Uani 1 1 d . . .
H19 H 1.0495 0.1261 0.6624 0.077 Uiso 1 1 calc R B .
C20 C 0.8245(5) 0.0395(4) 0.5474(3) 0.0580(8) Uani 1 1 d . B .
H20A H 0.8729 0.0766 0.4927 0.070 Uiso 1 1 calc R . .
H20B H 0.8141 -0.0516 0.5251 0.070 Uiso 1 1 calc R . .
O4 O 0.6671(3) 0.0522(2) 0.54578(19) 0.0481(5) Uani 1 1 d . . .
C21 C 0.9018(6) 0.0363(4) 0.7529(4) 0.0748(11) Uani 1 1 d . B .
H21A H 0.7887 0.0203 0.7585 0.090 Uiso 1 1 calc R . .
H21B H 0.9706 0.0901 0.8278 0.090 Uiso 1 1 calc R . .
C22 C 0.9333(8) -0.0931(5) 0.7207(5) 0.0997(17) Uani 1 1 d . . .
H22A H 0.8503 -0.1535 0.6553 0.150 Uiso 1 1 calc R B .
H22B H 0.9307 -0.1269 0.7842 0.150 Uiso 1 1 calc R . .
H22C H 1.0387 -0.0802 0.7025 0.150 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
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O1 Cu1 N1 94.27(12) . .
O1 Cu1 O2 176.12(11) . .
N1 Cu1 O2 85.09(12) . .
O1 Cu1 O4 85.51(10) . 2_656
N1 Cu1 O4 160.71(14) . 2_656
O2 Cu1 O4 96.36(10) . 2_656
O1 Cu1 O4 96.95(11) . .
N1 Cu1 O4 118.08(13) . .
O2 Cu1 O4 80.03(9) . .
O4 Cu1 O4 81.01(10) 2_656 .
O1 Cu1 Cu2 136.68(9) . .
N1 Cu1 Cu2 99.91(10) . .
O2 Cu1 Cu2 39.96(7) . .
O4 Cu1 Cu2 93.28(7) 2_656 .
O4 Cu1 Cu2 40.59(6) . .
C1 O1 Cu1 127.0(2) . .
C1 O1 Cu2 137.5(2) . 2_656
Cu1 O1 Cu2 94.14(10) . 2_656
O1 C1 C2 118.9(3) . .
O1 C1 C6 123.1(3) . .
C2 C1 C6 118.0(3) . .
C3 C2 C1 121.0(4) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C4 C3 C2 121.6(4) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C5 C4 C3 118.9(4) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C4 C5 C6 121.7(4) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C1 C6 C5 118.9(4) . .
C1 C6 C7 124.1(3) . .
C5 C6 C7 117.0(4) . .
N1 C7 C6 125.6(4) . .
N1 C7 H7 117.2 . .
C6 C7 H7 117.2 . .
C7 N1 C8A 120.5(4) . .
C7 N1 C8B 120.4(4) . .
C8A N1 C8B 29.0(4) . .
C7 N1 Cu1 125.7(3) . .
C8A N1 Cu1 112.7(3) . .
C8B N1 Cu1 111.0(3) . .
O2 C9 C8B 119.9(4) . .
O2 C9 C8A 114.1(4) . .
C8B C9 C8A 30.5(4) . .
O2 C9 H9A 108.7 . .
C8B C9 H9A 125.8 . .
C8A C9 H9A 108.7 . .
O2 C9 H9B 108.7 . .
C8B C9 H9B 78.9 . .
C8A C9 H9B 108.7 . .
H9A C9 H9B 107.6 . .
C9 O2 Cu1 110.4(2) . .
C9 O2 Cu2 117.7(3) . .
Cu1 O2 Cu2 101.11(11) . .
C10A C8A C9 113.0(6) . .
C10A C8A N1 114.3(6) . .
C9 C8A N1 105.6(4) . .
C10A C8A H8A 107.9 . .
C9 C8A H8A 107.9 . .
N1 C8A H8A 107.9 . .
C8A C10A C11A 111.6(8) . .
C8A C10A H10A 109.3 . .
C11A C10A H10A 109.3 . .
C8A C10A H10B 109.3 . .
C11A C10A H10B 109.3 . .
H10A C10A H10B 108.0 . .
C9 C8B C10B 121.1(7) . .
C9 C8B N1 106.5(5) . .
C10B C8B N1 118.1(7) . .
C9 C8B H8B 102.8 . .
C10B C8B H8B 102.8 . .
N1 C8B H8B 102.8 . .
C8B C10B C11B 117.3(9) . .
C8B C10B H10C 108.0 . .
C11B C10B H10C 108.0 . .
C8B C10B H10D 108.0 . .
C11B C10B H10D 108.0 . .
H10C C10B H10D 107.2 . .
C10B C11B H11D 109.5 . .
C10B C11B H11E 109.5 . .
H11D C11B H11E 109.5 . .
C10B C11B H11F 109.5 . .
H11D C11B H11F 109.5 . .
H11E C11B H11F 109.5 . .
O3 Cu2 N2 94.10(11) . .
O3 Cu2 O4 177.51(10) . .
N2 Cu2 O4 83.74(11) . .
O3 Cu2 O2 95.01(11) . .
N2 Cu2 O2 157.78(12) . .
O4 Cu2 O2 86.60(9) . .
O3 Cu2 O1 107.08(11) . 2_656
N2 Cu2 O1 102.17(12) . 2_656
O4 Cu2 O1 74.63(9) . 2_656
O2 Cu2 O1 94.44(11) . 2_656
O3 Cu2 Cu1 133.06(9) . .
N2 Cu2 Cu1 125.82(9) . .
O4 Cu2 Cu1 48.26(7) . .
O2 Cu2 Cu1 38.93(7) . .
O1 Cu2 Cu1 89.19(7) 2_656 .
C12 O3 Cu2 127.0(2) . .
O3 C12 C13 118.6(3) . .
O3 C12 C17 124.6(3) . .
C13 C12 C17 116.8(3) . .
C14 C13 C12 121.9(4) . .
C14 C13 H13 119.0 . .
C12 C13 H13 119.0 . .
C13 C14 C15 121.4(4) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C16 C15 C14 118.4(4) . .
C16 C15 H15 120.8 . .
C14 C15 H15 120.8 . .
C15 C16 C17 121.9(4) . .
C15 C16 H16 119.1 . .
C17 C16 H16 119.1 . .
C12 C17 C16 119.5(3) . .
C12 C17 C18 123.7(3) . .
C16 C17 C18 116.8(4) . .
N2 C18 C17 124.9(4) . .
N2 C18 H18 117.6 . .
C17 C18 H18 117.6 . .
C18 N2 C19 120.1(3) . .
C18 N2 Cu2 125.7(3) . .
C19 N2 Cu2 114.1(2) . .
N2 C19 C21 110.0(3) . .
N2 C19 C20 105.1(3) . .
C21 C19 C20 114.4(3) . .
N2 C19 H19 109.1 . .
C21 C19 H19 109.1 . .
C20 C19 H19 109.1 . .
O4 C20 C19 110.1(3) . .
O4 C20 H20A 109.6 . .
C19 C20 H20A 109.6 . .
O4 C20 H20B 109.6 . .
C19 C20 H20B 109.6 . .
H20A C20 H20B 108.2 . .
C20 O4 Cu2 108.86(19) . .
C20 O4 Cu1 121.5(2) . 2_656
Cu2 O4 Cu1 105.50(10) . 2_656
C20 O4 Cu1 125.6(2) . .
Cu2 O4 Cu1 91.15(9) . .
Cu1 O4 Cu1 98.99(10) 2_656 .
C19 C21 C22 113.3(4) . .
C19 C21 H21A 108.9 . .
C22 C21 H21A 108.9 . .
C19 C21 H21B 108.9 . .
C22 C21 H21B 108.9 . .
H21A C21 H21B 107.7 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.913(2) .
Cu1 N1 1.917(3) .
Cu1 O2 1.938(2) .
Cu1 O4 1.995(2) 2_656
Cu1 O4 2.258(2) .
Cu1 Cu2 3.0259(6) .
O1 C1 1.318(4) .
O1 Cu2 2.376(3) 2_656
C1 C2 1.404(5) .
C1 C6 1.415(5) .
C2 C3 1.379(6) .
C2 H2 0.9300 .
C3 C4 1.377(7) .
C3 H3 0.9300 .
C4 C5 1.366(6) .
C4 H4 0.9300 .
C5 C6 1.421(5) .
C5 H5 0.9300 .
C6 C7 1.432(5) .
C7 N1 1.286(5) .
C7 H7 0.9300 .
N1 C8A 1.511(6) .
N1 C8B 1.531(7) .
C9 O2 1.403(5) .
C9 C8B 1.426(8) .
C9 C8A 1.463(7) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
O2 Cu2 1.981(2) .
C8A C10A 1.474(10) .
C8A H8A 0.9800 .
C10A C11A 1.559(10) .
C10A H10A 0.9700 .
C10A H10B 0.9700 .
C11A H11A 0.9600 .
C11A H11B 0.9600 .
C11A H11C 0.9600 .
C8B C10B 1.478(11) .
C8B H8B 0.9800 .
C10B C11B 1.563(11) .
C10B H10C 0.9700 .
C10B H10D 0.9700 .
C11B H11D 0.9600 .
C11B H11E 0.9600 .
C11B H11F 0.9600 .
Cu2 O3 1.885(2) .
Cu2 N2 1.952(3) .
Cu2 O4 1.969(2) .
Cu2 O1 2.376(3) 2_656
O3 C12 1.314(4) .
C12 C13 1.405(5) .
C12 C17 1.412(5) .
C13 C14 1.366(6) .
C13 H13 0.9300 .
C14 C15 1.382(6) .
C14 H14 0.9300 .
C15 C16 1.362(6) .
C15 H15 0.9300 .
C16 C17 1.413(5) .
C16 H16 0.9300 .
C17 C18 1.438(5) .
C18 N2 1.282(5) .
C18 H18 0.9300 .
N2 C19 1.481(5) .
C19 C21 1.512(6) .
C19 C20 1.530(5) .
C19 H19 0.9800 .
C20 O4 1.422(4) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
O4 Cu1 1.995(2) 2_656
C21 C22 1.529(6) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
