#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/10/7021090.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_7021090
loop_
_publ_author_name
'Hosseinian, S R'
'Tangoulis, V'
'Menelaou, M'
'Raptopoulou, C P'
'Psycharis, V'
'Dendrinou-Samara, C'
_publ_section_title
;
 Defective dicubanes of Co(II)/Co(III) complexes with triethanolamine and
 N-donors.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5355
_journal_page_last               5366
_journal_paper_doi               10.1039/c2dt32616g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C26 H40 Co4 N10 O18'
_chemical_formula_weight         1016.40
_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                112.8270(10)
_cell_angle_beta                 91.3910(10)
_cell_angle_gamma                105.3220(10)
_cell_formula_units_Z            1
_cell_length_a                   8.56250(10)
_cell_length_b                   10.60640(10)
_cell_length_c                   11.8189(2)
_cell_measurement_reflns_used    8993
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      71.67
_cell_measurement_theta_min      6.62
_cell_volume                     944.38(2)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1016
_diffrn_reflns_av_unetI/netI     0.1155
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12294
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         7.25
_exptl_absorpt_coefficient_mu    14.313
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0777
_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)+(0.0876P)²+1.6931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.1945
_reflns_number_gt                2247
_reflns_number_total             2962
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32616g.txt
_cod_data_source_block           compound1
_cod_depositor_comments
'Adding full bibliography for 7021090--7021092.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7021090
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
Co1 Co 0.43614(11) 0.85840(10) 0.89973(10) 0.0218(3) Uani 1 1 d .
Co2 Co 0.40980(13) 1.12618(12) 0.83008(11) 0.0324(4) Uani 1 1 d .
N1 N 0.2133(6) 0.7409(6) 0.8454(5) 0.0253(14) Uani 1 1 d .
O1 O 0.4022(5) 0.9237(5) 0.7731(5) 0.0306(13) Uani 1 1 d .
O2 O 0.3594(5) 1.0072(5) 1.0060(5) 0.0303(12) Uani 1 1 d .
O3 O 0.4355(5) 0.7794(5) 1.0183(4) 0.0274(12) Uani 1 1 d .
N2 N 0.5475(6) 0.7248(5) 0.7890(5) 0.0231(13) Uani 1 1 d .
N3 N 0.4533(9) 1.1521(7) 0.6220(8) 0.0438(19) Uani 1 1 d .
O4 O 0.5605(7) 1.1938(6) 0.7172(6) 0.0406(14) Uani 1 1 d .
O5 O 0.3108(7) 1.0901(6) 0.6335(5) 0.0493(16) Uani 1 1 d .
O6 O 0.4854(7) 1.1645(7) 0.5283(6) 0.0567(17) Uani 1 1 d .
N4 N 0.2055(7) 1.2768(6) 0.8948(6) 0.0328(16) Uani 1 1 d .
O7 O 0.3434(6) 1.3437(5) 0.8828(5) 0.0390(14) Uani 1 1 d .
O8 O 0.1822(6) 1.1466(5) 0.8753(5) 0.0406(14) Uani 1 1 d .
O9 O 0.0975(6) 1.3352(6) 0.9254(6) 0.0496(16) Uani 1 1 d .
C1 C 0.2580(8) 0.8276(8) 0.6832(7) 0.0334(19) Uani 1 1 d .
H1A H 0.2884 0.7978 0.5985 0.047 Uiso 1 1 calc R
H1B H 0.1752 0.8786 0.6875 0.047 Uiso 1 1 calc R
C2 C 0.1868(9) 0.6979(8) 0.7087(7) 0.0331(19) Uani 1 1 d .
H2A H 0.0683 0.6578 0.6772 0.046 Uiso 1 1 calc R
H2B H 0.2405 0.6236 0.6663 0.046 Uiso 1 1 calc R
C3 C 0.2045(8) 0.9528(7) 1.0314(7) 0.036(2) Uani 1 1 d .
H3A H 0.1501 1.0288 1.0625 0.050 Uiso 1 1 calc R
H3B H 0.2125 0.9150 1.0952 0.050 Uiso 1 1 calc R
C4 C 0.1083(8) 0.8336(7) 0.9110(7) 0.0252(17) Uani 1 1 d .
H4A H 0.0097 0.7744 0.9287 0.035 Uiso 1 1 calc R
H4B H 0.0722 0.8753 0.8570 0.035 Uiso 1 1 calc R
C5 C 0.2854(8) 0.6704(8) 1.0069(7) 0.0308(18) Uani 1 1 d .
H5A H 0.2178 0.7111 1.0699 0.043 Uiso 1 1 calc R
H5B H 0.3103 0.5906 1.0200 0.043 Uiso 1 1 calc R
C6 C 0.1947(8) 0.6167(7) 0.8789(7) 0.0305(19) Uani 1 1 d .
H6A H 0.2398 0.5452 0.8187 0.043 Uiso 1 1 calc R
H6B H 0.0775 0.5703 0.8771 0.043 Uiso 1 1 calc R
C11 C 0.6052(8) 0.7460(8) 0.6914(7) 0.0318(18) Uani 1 1 d .
H11 H 0.5874 0.8221 0.6746 0.041 Uiso 1 1 calc R
C12 C 0.6899(9) 0.6607(9) 0.6143(8) 0.041(2) Uani 1 1 d .
H12 H 0.7297 0.6789 0.5461 0.053 Uiso 1 1 calc R
C13 C 0.7163(9) 0.5503(8) 0.6363(8) 0.042(2) Uani 1 1 d .
H13 H 0.7716 0.4891 0.5830 0.055 Uiso 1 1 calc R
C14 C 0.6606(8) 0.5304(7) 0.7375(8) 0.0347(19) Uani 1 1 d .
H14 H 0.6809 0.4571 0.7575 0.045 Uiso 1 1 calc R
C15 C 0.5755(8) 0.6167(7) 0.8098(7) 0.0321(18) Uani 1 1 d .
H15 H 0.5344 0.5991 0.8779 0.042 Uiso 1 1 calc R
N5 N -0.0084(11) 0.6719(10) 0.4156(9) 0.073(3) Uani 1 1 d .
C21 C 0.0361(11) 0.7652(12) 0.3889(8) 0.052(3) Uani 1 1 d .
C22 C 0.0986(11) 0.8917(10) 0.3606(9) 0.060(3) Uani 1 1 d .
H22A H 0.1470 0.9764 0.4378 0.090 Uiso 1 1 calc R
H22B H 0.0082 0.9064 0.3197 0.090 Uiso 1 1 calc R
H22C H 0.1819 0.8763 0.3056 0.090 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
O2 Co1 O3 92.1(2) . .
O2 Co1 N1 88.3(2) . .
O3 Co1 N1 85.8(2) . .
O2 Co1 O1 86.7(2) . .
O3 Co1 O1 171.4(2) . .
N1 Co1 O1 85.6(2) . .
O2 Co1 O2 80.40(18) . 2_677
O3 Co1 O2 85.6(2) . 2_677
N1 Co1 O2 165.6(2) . 2_677
O1 Co1 O2 102.5(2) . 2_677
O2 Co1 N2 171.2(2) . .
O3 Co1 N2 92.0(2) . .
N1 Co1 N2 99.7(2) . .
O1 Co1 N2 90.4(2) . .
O2 Co1 N2 92.2(2) 2_677 .
O2 Co1 Co1 40.67(14) . 2_677
O3 Co1 Co1 88.47(16) . 2_677
N1 Co1 Co1 128.38(17) . 2_677
O1 Co1 Co1 96.07(16) . 2_677
O2 Co1 Co1 39.73(12) 2_677 2_677
N2 Co1 Co1 131.75(16) . 2_677
O3 Co2 O1 103.6(2) 2_677 .
O3 Co2 O4 97.8(2) 2_677 .
O1 Co2 O4 102.57(19) . .
O3 Co2 O8 108.2(2) 2_677 .
O1 Co2 O8 108.99(19) . .
O4 Co2 O8 132.2(2) . .
O3 Co2 O5 154.5(2) 2_677 .
O1 Co2 O5 91.3(2) . .
O4 Co2 O5 58.2(2) . .
O8 Co2 O5 85.7(2) . .
O3 Co2 O7 87.81(19) 2_677 .
O1 Co2 O7 164.88(19) . .
O4 Co2 O7 85.41(18) . .
O8 Co2 O7 57.22(17) . .
O5 Co2 O7 81.98(19) . .
C6 N1 C2 112.8(5) . .
C6 N1 C4 112.4(5) . .
C2 N1 C4 111.4(5) . .
C6 N1 Co1 107.4(4) . .
C2 N1 Co1 105.5(4) . .
C4 N1 Co1 106.7(4) . .
C1 O1 Co1 111.7(4) . .
C1 O1 Co2 112.3(4) . .
Co1 O1 Co2 116.5(3) . .
C3 O2 Co1 110.8(4) . .
C3 O2 Co1 136.5(5) . 2_677
Co1 O2 Co1 99.60(18) . 2_677
C5 O3 Co1 114.4(4) . .
C5 O3 Co2 120.9(4) . 2_677
Co1 O3 Co2 122.2(2) . 2_677
C15 N2 C11 117.1(6) . .
C15 N2 Co1 123.4(5) . .
C11 N2 Co1 119.5(4) . .
O6 N3 O5 122.3(8) . .
O6 N3 O4 123.6(7) . .
O5 N3 O4 114.1(7) . .
N3 O4 Co2 98.9(4) . .
N3 O5 Co2 88.8(5) . .
O9 N4 O7 121.4(6) . .
O9 N4 O8 121.5(6) . .
O7 N4 O8 117.1(5) . .
N4 O7 Co2 86.1(3) . .
N4 O8 Co2 99.5(4) . .
O1 C1 C2 110.5(6) . .
O1 C1 H1A 109.5 . .
C2 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 108.1 . .
N1 C2 C1 108.5(6) . .
N1 C2 H2A 110.0 . .
C1 C2 H2A 110.0 . .
N1 C2 H2B 110.0 . .
C1 C2 H2B 110.0 . .
H2A C2 H2B 108.4 . .
O2 C3 C4 107.0(6) . .
O2 C3 H3A 110.3 . .
C4 C3 H3A 110.3 . .
O2 C3 H3B 110.3 . .
C4 C3 H3B 110.3 . .
H3A C3 H3B 108.6 . .
N1 C4 C3 110.0(5) . .
N1 C4 H4A 109.7 . .
C3 C4 H4A 109.7 . .
N1 C4 H4B 109.7 . .
C3 C4 H4B 109.7 . .
H4A C4 H4B 108.2 . .
O3 C5 C6 108.0(5) . .
O3 C5 H5A 110.1 . .
C6 C5 H5A 110.1 . .
O3 C5 H5B 110.1 . .
C6 C5 H5B 110.1 . .
H5A C5 H5B 108.4 . .
N1 C6 C5 108.3(5) . .
N1 C6 H6A 110.0 . .
C5 C6 H6A 110.0 . .
N1 C6 H6B 110.0 . .
C5 C6 H6B 110.0 . .
H6A C6 H6B 108.4 . .
N2 C11 C12 122.2(7) . .
N2 C11 H11 118.9 . .
C12 C11 H11 118.9 . .
C13 C12 C11 119.9(7) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C12 C13 C14 118.0(6) . .
C12 C13 H13 121.0 . .
C14 C13 H13 121.0 . .
C13 C14 C15 119.7(7) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
N2 C15 C14 123.1(7) . .
N2 C15 H15 118.4 . .
C14 C15 H15 118.4 . .
N5 C21 C22 177.0(11) . .
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
Co1 O2 1.884(4) .
Co1 O3 1.891(4) .
Co1 N1 1.915(6) .
Co1 O1 1.921(5) .
Co1 O2 1.922(5) 2_677
Co1 N2 1.991(5) .
Co1 Co1 2.907(2) 2_677
Co2 O3 1.939(5) 2_677
Co2 O1 1.968(5) .
Co2 O4 2.073(5) .
Co2 O8 2.077(5) .
Co2 O5 2.303(6) .
Co2 O7 2.373(5) .
N1 C6 1.488(8) .
N1 C2 1.491(9) .
N1 C4 1.513(7) .
O1 C1 1.458(9) .
O2 C3 1.390(7) .
O2 Co1 1.922(5) 2_677
O3 C5 1.446(7) .
O3 Co2 1.939(5) 2_677
N2 C15 1.339(8) .
N2 C11 1.341(8) .
N3 O6 1.195(8) .
N3 O5 1.262(8) .
N3 O4 1.286(9) .
N4 O9 1.232(7) .
N4 O7 1.250(7) .
N4 O8 1.266(7) .
C1 C2 1.498(10) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.516(10) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.503(10) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C11 C12 1.383(9) .
C11 H11 0.9500 .
C12 C13 1.365(10) .
C12 H12 0.9500 .
C13 C14 1.368(10) .
C13 H13 0.9500 .
C14 C15 1.369(9) .
C14 H14 0.9500 .
C15 H15 0.9500 .
N5 C21 1.128(12) .
C21 C22 1.475(13) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168347868
