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#$Date: 2025-08-21 01:01:10 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/54/4325485.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_4325485
loop_
_publ_author_name
'David Schweinfurth'
'Fritz Weisser'
'Denis Bubrin'
'Lapo Bogani'
'Biprajit Sarkar'
_publ_contact_author_address
;
Institut fuer Anorganische Chemie
Universitaet Stuttgart
Pfaffenwaldring 55
D-70569
Stuttgart
Germany
;
_publ_contact_author_email       bsarkar@iac.uni-stuttgart.de
_publ_contact_author_fax         (+)4971168564165
_publ_contact_author_name        'Dr. Biprajit Sarkar'
_publ_contact_author_phone       (+)4971168564235
_publ_section_title
;
 Cobalt Complexes with "Click"-Derived Functional Tripodal Ligands: Spin
 Crossover and Coordination Ambivalence
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6114
_journal_page_last               6121
_journal_paper_doi               10.1021/ic200246v
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C60 H60 Co N20, 2(Cl O4)'
_chemical_formula_sum            'C60 H60 Cl2 Co N20 O8'
_chemical_formula_weight         1319.11
_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                94.385(11)
_cell_angle_beta                 104.667(9)
_cell_angle_gamma                93.441(12)
_cell_formula_units_Z            1
_cell_length_a                   10.1818(15)
_cell_length_b                   11.4013(18)
_cell_length_c                   13.982(2)
_cell_measurement_reflns_used    92
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      6
_cell_volume                     1560.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7538
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.452
_exptl_absorpt_correction_T_min  0.359
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       rod
_exptl_crystal_F_000             685
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0453
_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)+(0.0776P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                5042
_reflns_number_total             7137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200246v_si_003.cif
_cod_data_source_block           wei04
_cod_original_cell_volume        1560.4(4)
_cod_database_code               4325485
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
Co Co 1.0000 0.5000 0.5000 0.01675(11) Uani 1 2 d S
Cl Cl 0.54297(6) -0.06785(5) 0.68320(4) 0.02911(14) Uani 1 1 d .
N1 n 0.86954(17) 0.37900(15) 0.35772(13) 0.0202(4) Uani 1 1 d .
O1 O 0.6504(2) -0.00582(17) 0.65304(17) 0.0495(5) Uani 1 1 d .
O2 O 0.5685(2) -0.19141(17) 0.68565(17) 0.0492(5) Uani 1 1 d .
O3 O 0.5355(3) -0.0191(2) 0.77912(15) 0.0634(7) Uani 1 1 d .
O4 O 0.4159(2) -0.05717(18) 0.61208(15) 0.0463(5) Uani 1 1 d .
C10 C 0.9718(3) 0.3106(3) 0.32371(19) 0.0368(6) Uani 1 1 d .
H10A H 1.0005 0.3504 0.2710 0.044 Uiso 1 1 calc R
H10B H 0.9299 0.2308 0.2952 0.044 Uiso 1 1 calc R
N11 n 1.12686(17) 0.38482(15) 0.48545(13) 0.0200(4) Uani 1 1 d .
C11 C 1.0939(2) 0.2998(2) 0.40769(17) 0.0250(5) Uani 1 1 d .
N12 n 1.2433(2) 0.36725(17) 0.54764(15) 0.0291(4) Uani 1 1 d .
C12 C 1.1960(2) 0.2251(2) 0.42244(18) 0.0299(5) Uani 1 1 d .
H12B H 1.2026 0.1565 0.3814 0.036 Uiso 1 1 calc R
N13 n 1.2858(2) 0.27032(17) 0.50845(15) 0.0312(5) Uani 1 1 d .
C30 C 0.7920(2) 0.4418(2) 0.27331(16) 0.0265(5) Uani 1 1 d .
H30A H 0.8573 0.4953 0.2522 0.032 Uiso 1 1 calc R
H30B H 0.7285 0.4913 0.2978 0.032 Uiso 1 1 calc R
C31 C 0.7120(2) 0.36262(19) 0.18421(16) 0.0231(4) Uani 1 1 d .
N31 n 0.7682(2) 0.32393(19) 0.10869(14) 0.0307(4) Uani 1 1 d .
C32 C 0.5790(2) 0.3158(2) 0.16053(17) 0.0269(5) Uani 1 1 d .
H32A H 0.5144 0.3260 0.1984 0.032 Uiso 1 1 calc R
N32 n 0.6746(2) 0.25659(19) 0.04045(15) 0.0330(5) Uani 1 1 d .
N33 n 0.5599(2) 0.25223(17) 0.07212(14) 0.0271(4) Uani 1 1 d .
C33 C 0.4372(3) 0.1792(2) 0.01323(19) 0.0355(6) Uani 1 1 d .
H33A H 0.4326 0.1023 0.0412 0.043 Uiso 1 1 calc R
H33B H 0.4440 0.1637 -0.0559 0.043 Uiso 1 1 calc R
C34 C 0.3084(2) 0.2387(2) 0.01285(17) 0.0301(5) Uani 1 1 d .
C35 C 0.2697(3) 0.3298(2) -0.0473(2) 0.0382(6) Uani 1 1 d .
H35A H 0.3256 0.3557 -0.0879 0.046 Uiso 1 1 calc R
C36 C 0.1498(3) 0.3830(3) -0.0482(2) 0.0432(7) Uani 1 1 d .
H36A H 0.1239 0.4443 -0.0898 0.052 Uiso 1 1 calc R
C37 C 0.0684(3) 0.3468(3) 0.0113(2) 0.0394(6) Uani 1 1 d .
H37A H -0.0135 0.3829 0.0107 0.047 Uiso 1 1 calc R
C38 C 0.1068(3) 0.2576(3) 0.0719(2) 0.0408(6) Uani 1 1 d .
H38A H 0.0511 0.2327 0.1129 0.049 Uiso 1 1 calc R
C39 C 0.2260(3) 0.2045(2) 0.07318(19) 0.0381(6) Uani 1 1 d .
H39A H 0.2517 0.1440 0.1157 0.046 Uiso 1 1 calc R
N23 n 0.86444(18) 0.26136(16) 0.65924(13) 0.0217(4) Uani 1 1 d .
N21 n 0.91118(18) 0.38274(15) 0.56203(13) 0.0197(4) Uani 1 1 d .
N22 n 0.93719(18) 0.36256(15) 0.65726(14) 0.0224(4) Uani 1 1 d .
C21 C 0.8235(2) 0.29461(19) 0.50418(16) 0.0225(4) Uani 1 1 d .
C24 C 0.9939(2) 0.1265(2) 0.77202(16) 0.0254(5) Uani 1 1 d .
C23 C 0.8798(2) 0.2084(2) 0.75347(16) 0.0255(5) Uani 1 1 d .
H23A H 0.7932 0.1635 0.7527 0.031 Uiso 1 1 calc R
H23B H 0.8986 0.2719 0.8086 0.031 Uiso 1 1 calc R
C22 C 0.7935(2) 0.21509(19) 0.56702(16) 0.0234(4) Uani 1 1 d .
H22B H 0.7360 0.1438 0.5495 0.028 Uiso 1 1 calc R
C27 C 1.2100(3) -0.0180(2) 0.8185(2) 0.0399(6) Uani 1 1 d .
H27A H 1.2835 -0.0666 0.8347 0.048 Uiso 1 1 calc R
C20 C 0.7732(3) 0.3029(2) 0.39462(18) 0.0339(6) Uani 1 1 d .
H20A H 0.7617 0.2229 0.3592 0.041 Uiso 1 1 calc R
H20B H 0.6832 0.3357 0.3803 0.041 Uiso 1 1 calc R
C14 C 1.5043(2) 0.3147(2) 0.63632(18) 0.0296(5) Uani 1 1 d .
C26 C 1.1137(3) -0.0172(2) 0.8713(2) 0.0407(6) Uani 1 1 d .
H26A H 1.1209 -0.0656 0.9244 0.049 Uiso 1 1 calc R
C25 C 1.0055(3) 0.0535(2) 0.84831(18) 0.0350(6) Uani 1 1 d .
H25A H 0.9389 0.0519 0.8852 0.042 Uiso 1 1 calc R
C29 C 1.0915(3) 0.1247(3) 0.7180(2) 0.0453(7) Uani 1 1 d .
H29A H 1.0847 0.1731 0.6648 0.054 Uiso 1 1 calc R
C28 C 1.1989(3) 0.0532(3) 0.7408(3) 0.0512(8) Uani 1 1 d .
H28A H 1.2648 0.0530 0.7034 0.061 Uiso 1 1 calc R
C15 C 1.5254(3) 0.3000(3) 0.7365(2) 0.0408(6) Uani 1 1 d .
H15A H 1.4836 0.2327 0.7566 0.049 Uiso 1 1 calc R
C19 C 1.5674(3) 0.4120(3) 0.6088(2) 0.0439(7) Uani 1 1 d .
H19A H 1.5561 0.4212 0.5402 0.053 Uiso 1 1 calc R
C17 C 1.6669(3) 0.4813(3) 0.7784(3) 0.0638(10) Uani 1 1 d .
H17A H 1.7222 0.5389 0.8269 0.077 Uiso 1 1 calc R
C13 C 1.4156(3) 0.2237(3) 0.5597(2) 0.0557(9) Uani 1 1 d .
H13A H 1.4653 0.1991 0.5102 0.067 Uiso 1 1 calc R
H13B H 1.3954 0.1533 0.5924 0.067 Uiso 1 1 calc R
C18 C 1.6462(3) 0.4959(3) 0.6786(3) 0.0600(10) Uani 1 1 d .
H18A H 1.6865 0.5638 0.6584 0.072 Uiso 1 1 calc R
C16 C 1.6074(4) 0.3834(3) 0.8073(2) 0.0590(9) Uani 1 1 d .
H16A H 1.6224 0.3729 0.8759 0.071 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'
Co Co 0.3494 0.9721 '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
N11 Co N11 180.00(10) 2_766 .
N11 Co N21 87.26(7) 2_766 2_766
N11 Co N21 92.74(7) . 2_766
N11 Co N21 92.74(7) 2_766 .
N11 Co N21 87.26(7) . .
N21 Co N21 180.00(7) 2_766 .
N11 Co N1 100.85(7) 2_766 .
N11 Co N1 79.15(7) . .
N21 Co N1 100.76(7) 2_766 .
N21 Co N1 79.24(7) . .
N11 Co N1 79.15(7) 2_766 2_766
N11 Co N1 100.85(7) . 2_766
N21 Co N1 79.24(7) 2_766 2_766
N21 Co N1 100.76(7) . 2_766
N1 Co N1 180.000(1) . 2_766
O3 Cl O4 109.11(13) . .
O3 Cl O1 110.56(15) . .
O4 Cl O1 108.90(13) . .
O3 Cl O2 110.15(14) . .
O4 Cl O2 109.19(13) . .
O1 Cl O2 108.90(12) . .
C10 N1 C20 112.3(2) . .
C10 N1 C30 109.07(18) . .
C20 N1 C30 109.71(17) . .
C10 N1 Co 104.07(13) . .
C20 N1 Co 105.20(13) . .
C30 N1 Co 116.47(13) . .
N1 C10 C11 111.17(19) . .
N12 N11 C11 110.81(17) . .
N12 N11 Co 128.60(14) . .
C11 N11 Co 120.26(14) . .
N11 C11 C12 107.00(19) . .
N11 C11 C10 119.0(2) . .
C12 C11 C10 133.7(2) . .
N11 N12 N13 105.65(18) . .
N13 C12 C11 105.0(2) . .
N12 N13 C12 111.58(18) . .
N12 N13 C13 120.5(2) . .
C12 N13 C13 127.9(2) . .
N1 C30 C31 115.01(17) . .
C32 C31 N31 107.7(2) . .
C32 C31 C30 130.1(2) . .
N31 C31 C30 122.2(2) . .
N32 N31 C31 108.94(19) . .
N33 C32 C31 105.2(2) . .
N31 N32 N33 106.90(19) . .
N32 N33 C32 111.27(19) . .
N32 N33 C33 120.0(2) . .
C32 N33 C33 128.7(2) . .
N33 C33 C34 111.8(2) . .
C35 C34 C39 118.5(2) . .
C35 C34 C33 121.0(2) . .
C39 C34 C33 120.5(2) . .
C36 C35 C34 120.6(2) . .
C37 C36 C35 120.1(3) . .
C36 C37 C38 119.7(3) . .
C39 C38 C37 120.5(3) . .
C38 C39 C34 120.7(2) . .
N22 N23 C22 112.15(17) . .
N22 N23 C23 119.42(18) . .
C22 N23 C23 128.09(18) . .
N22 N21 C21 110.47(17) . .
N22 N21 Co 128.99(14) . .
C21 N21 Co 119.74(14) . .
N23 N22 N21 105.62(17) . .
N21 C21 C22 107.04(19) . .
N21 C21 C20 119.66(19) . .
C22 C21 C20 133.2(2) . .
C29 C24 C25 118.2(2) . .
C29 C24 C23 122.6(2) . .
C25 C24 C23 119.2(2) . .
N23 C23 C24 112.34(18) . .
N23 C22 C21 104.71(19) . .
C26 C27 C28 119.2(2) . .
N1 C20 C21 111.34(18) . .
C19 C14 C15 119.0(3) . .
C19 C14 C13 121.1(3) . .
C15 C14 C13 119.8(3) . .
C27 C26 C25 121.0(2) . .
C24 C25 C26 120.6(2) . .
C24 C29 C28 120.9(2) . .
C27 C28 C29 120.1(3) . .
C16 C15 C14 120.1(3) . .
C18 C19 C14 121.1(3) . .
C18 C17 C16 119.9(3) . .
N13 C13 C14 111.5(2) . .
C19 C18 C17 119.9(3) . .
C15 C16 C17 120.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co N11 1.9313(17) 2_766
Co N11 1.9313(17) .
Co N21 1.9460(18) 2_766
Co N21 1.9460(18) .
Co N1 2.3765(18) .
Co N1 2.3765(18) 2_766
Cl O3 1.434(2) .
Cl O4 1.437(2) .
Cl O1 1.435(2) .
Cl O2 1.4493(19) .
N1 C10 1.486(3) .
N1 C20 1.484(3) .
N1 C30 1.501(3) .
C10 C11 1.497(3) .
N11 N12 1.317(2) .
N11 C11 1.360(3) .
C11 C12 1.369(3) .
N12 N13 1.339(3) .
C12 N13 1.356(3) .
N13 C13 1.486(3) .
C30 C31 1.502(3) .
C31 C32 1.374(3) .
C31 N31 1.379(3) .
N31 N32 1.322(3) .
C32 N33 1.347(3) .
N32 N33 1.350(3) .
N33 C33 1.477(3) .
C33 C34 1.511(3) .
C34 C35 1.399(4) .
C34 C39 1.392(4) .
C35 C36 1.393(4) .
C36 C37 1.383(4) .
C37 C38 1.384(4) .
C38 C39 1.385(4) .
N23 N22 1.339(2) .
N23 C22 1.357(3) .
N23 C23 1.468(3) .
N21 N22 1.331(2) .
N21 C21 1.365(3) .
C21 C22 1.383(3) .
C21 C20 1.499(3) .
C24 C29 1.393(4) .
C24 C25 1.388(3) .
C24 C23 1.518(3) .
C27 C26 1.369(4) .
C27 C28 1.391(4) .
C14 C19 1.377(4) .
C14 C15 1.387(4) .
C14 C13 1.506(4) .
C26 C25 1.391(4) .
C29 C28 1.390(4) .
C15 C16 1.387(5) .
C19 C18 1.371(5) .
C17 C18 1.382(6) .
C17 C16 1.375(5) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139135840
