#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:39:12 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301072 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/37/7063765.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_7063765
loop_
_publ_author_name
'Tolstikov, Svyatoslav E.'
'Kolesnikov, Andrey E.'
'Smirnova, Kristina A.'
'Letyagin, Gleb A.'
'Bogomyakov, Artem S.'
'Romanenko, Galina V.'
'Ovcharenko, Victor I.'
_publ_section_title
;
 Heterospin molecular complexes of Cu(hfac)2 with pyridyl-substituted
 nitronyl nitroxides: peculiarities of structure and magnetic properties
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7655
_journal_page_last               7660
_journal_paper_doi               10.1039/D5NJ00967G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_sum            'C52 H40 Cu2 F24 N6 O12 S2'
_chemical_formula_weight         1588.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-12-29 deposited with the CCDC.	2025-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                72.418(5)
_cell_angle_beta                 71.960(5)
_cell_angle_gamma                65.621(4)
_cell_formula_units_Z            1
_cell_length_a                   10.3236(8)
_cell_length_b                   11.3283(9)
_cell_length_c                   15.4538(12)
_cell_measurement_reflns_used    6966
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.69
_cell_measurement_theta_min      2.22
_cell_volume                     1533.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25909
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_min         2.015
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.5751
_exptl_absorpt_correction_T_min  0.4765
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0720P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4946
_reflns_number_total             7591
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj00967g2.cif
_cod_data_source_block           170s
_cod_depositor_comments
'Adding full bibliography for 7063753--7063771.cif.'
_cod_database_code               7063765
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.38510(4) 0.39664(4) 0.70672(2) 0.02880(13) Uani 1 1 d . . . . .
O1L O 0.3305(3) 0.4863(2) 0.80928(15) 0.0414(6) Uani 1 1 d . . . . .
C2L C 0.2747(4) 0.4409(4) 0.8930(2) 0.0382(8) Uani 1 1 d . . . . .
O1R O 0.7373(2) 0.43919(19) 0.37367(13) 0.0261(4) Uani 1 1 d . . . . .
C3L C 0.3028(5) 0.4918(4) 0.9631(3) 0.0540(10) Uani 1 1 d . . . . .
C3R C 0.9576(3) 0.2545(3) 0.3283(2) 0.0271(6) Uani 1 1 d . . . . .
C4R C 1.0119(3) 0.3397(4) 0.2387(2) 0.0415(8) Uani 1 1 d . . . . .
H4RA H 1.116751 0.296298 0.217195 0.062 Uiso 1 1 calc R U . . .
H4RB H 0.992916 0.426418 0.250146 0.062 Uiso 1 1 calc R U . . .
H4RC H 0.960955 0.350994 0.191118 0.062 Uiso 1 1 calc R U . . .
F4L F 0.4413(4) 0.4361(4) 0.9677(3) 0.1192(13) Uani 1 1 d . . . . .
C5R C 1.0248(3) 0.2462(3) 0.4054(2) 0.0362(7) Uani 1 1 d . . . . .
H5RA H 1.130962 0.205954 0.387769 0.054 Uiso 1 1 calc R U . . .
H5RB H 0.988277 0.192049 0.462733 0.054 Uiso 1 1 calc R U . . .
H5RC H 0.998707 0.335384 0.415418 0.054 Uiso 1 1 calc R U . . .
F5L F 0.2753(3) 0.6201(3) 0.94261(16) 0.0783(8) Uani 1 1 d . . . . .
C11R C 0.7307(3) 0.2285(3) 0.39841(18) 0.0223(6) Uani 1 1 d . . . . .
O10R O 0.8024(2) 0.0007(2) 0.41456(16) 0.0383(6) Uani 1 1 d . . . . .
N9R N 0.8267(3) 0.1090(2) 0.38374(16) 0.0263(5) Uani 1 1 d . . . . .
C9L C 0.0844(4) 0.2097(4) 0.9083(3) 0.0475(9) Uani 1 1 d . . . . .
C8R C 1.0943(3) 0.0016(3) 0.3500(2) 0.0393(8) Uani 1 1 d . . . . .
H8RA H 1.085371 -0.080891 0.349231 0.059 Uiso 1 1 calc R U . . .
H8RB H 1.094943 0.001770 0.413226 0.059 Uiso 1 1 calc R U . . .
H8RC H 1.185180 0.008606 0.308057 0.059 Uiso 1 1 calc R U . . .
C8L C 0.1709(3) 0.3023(3) 0.8653(2) 0.0316(7) Uani 1 1 d . . . . .
C7R C 0.9542(4) 0.1165(4) 0.2231(2) 0.0453(9) Uani 1 1 d . . . . .
H7RA H 1.041596 0.124872 0.177180 0.068 Uiso 1 1 calc R U . . .
H7RB H 0.868235 0.190512 0.205702 0.068 Uiso 1 1 calc R U . . .
H7RC H 0.945055 0.032920 0.225212 0.068 Uiso 1 1 calc R U . . .
C7L C 0.1966(4) 0.3573(3) 0.9249(2) 0.0380(8) Uani 1 1 d . . . . .
H7L H 0.158959 0.336400 0.989775 0.046 Uiso 1 1 calc R U . . .
C6R C 0.9662(3) 0.1185(3) 0.3181(2) 0.0297(7) Uani 1 1 d . . . . .
F6L F 0.2287(4) 0.4639(4) 1.04918(17) 0.1114(12) Uani 1 1 d . . . . .
C12R C 0.5833(3) 0.2507(3) 0.45712(19) 0.0229(6) Uani 1 1 d . . . . .
C13R C 0.5527(3) 0.3004(3) 0.53526(19) 0.0234(6) Uani 1 1 d . . . . .
H13R H 0.623074 0.326939 0.544084 0.028 Uiso 1 1 calc R U . . .
O13L O 0.2054(3) 0.3225(2) 0.77969(15) 0.0396(6) Uani 1 1 d . . . . .
N14R N 0.4283(2) 0.3130(2) 0.59931(16) 0.0220(5) Uani 1 1 d . . . . .
O14L O 0.5090(3) 0.2289(3) 0.78407(19) 0.0550(7) Uani 1 1 d . . . . .
C15R C 0.3305(3) 0.2742(3) 0.5852(2) 0.0249(6) Uani 1 1 d . . . . .
H15R H 0.242535 0.280611 0.630456 0.030 Uiso 1 1 calc R U . . .
C15L C 0.6133(4) 0.2200(4) 0.8147(3) 0.0445(9) Uani 1 1 d . . . . .
C16R C 0.3523(3) 0.2259(3) 0.50844(19) 0.0256(6) Uani 1 1 d . . . . .
H16R H 0.280361 0.199135 0.502033 0.031 Uiso 1 1 calc R U . . .
C16L C 0.6389(4) 0.1159(4) 0.9010(3) 0.0541(11) Uani 1 1 d . . . . .
C17R C 0.4796(3) 0.2158(3) 0.43955(19) 0.0226(6) Uani 1 1 d . . . . .
F17L F 0.5274(3) 0.1346(3) 0.97171(19) 0.0966(11) Uani 1 1 d . . . . .
C18R C 0.5010(3) 0.1765(3) 0.3533(2) 0.0264(6) Uani 1 1 d . . . . .
F18L F 0.6734(3) -0.0063(2) 0.88721(19) 0.0713(7) Uani 1 1 d . . . . .
C19R C 0.5581(3) 0.2329(3) 0.26285(19) 0.0284(7) Uani 1 1 d . . . . .
H19R H 0.592403 0.304060 0.248475 0.034 Uiso 1 1 calc R U . . .
F19L F 0.7512(4) 0.1058(3) 0.9334(2) 0.0941(10) Uani 1 1 d . . . . .
C20R C 0.5585(4) 0.1719(4) 0.1963(2) 0.0503(10) Uani 1 1 d . . . . .
H20R H 0.593379 0.197311 0.131580 0.060 Uiso 1 1 calc R U . . .
C20L C 0.7072(4) 0.2892(4) 0.7774(2) 0.0411(8) Uani 1 1 d . . . . .
H20L H 0.785305 0.267746 0.806190 0.049 Uiso 1 1 calc R U . . .
C21R C 0.5051(4) 0.0746(4) 0.2330(3) 0.0511(10) Uani 1 1 d . . . . .
H21R H 0.498772 0.022997 0.197131 0.061 Uiso 1 1 calc R U . . .
C21L C 0.6910(3) 0.3910(4) 0.6977(2) 0.0384(8) Uani 1 1 d . . . . .
S22R S 0.44954(9) 0.05209(8) 0.35014(6) 0.0365(2) Uani 1 1 d . . . . .
O26L O 0.5905(2) 0.4446(2) 0.65485(16) 0.0437(6) Uani 1 1 d . . . . .
C22L C 0.8162(4) 0.4442(4) 0.6567(3) 0.0518(10) Uani 1 1 d . . . . .
N2R N 0.7960(2) 0.3173(2) 0.36210(16) 0.0232(5) Uani 1 1 d . . . . .
F12L F 0.0453(3) 0.1890(3) 0.99823(17) 0.0821(9) Uani 1 1 d . . . . .
F23L F 0.9375(13) 0.3719(16) 0.6807(8) 0.068(3) Uani 0.5 1 d . . P A 1
F13L F -0.0481(11) 0.2835(15) 0.8847(11) 0.084(4) Uani 0.5 1 d . . P B 1
F11L F 0.1328(17) 0.1099(13) 0.8700(9) 0.115(6) Uani 0.5 1 d . . P B 1
F24L F 0.8441(14) 0.4598(14) 0.5641(6) 0.082(4) Uani 0.5 1 d . . P A 1
F25L F 0.7729(11) 0.5639(7) 0.6715(7) 0.062(2) Uani 0.5 1 d . . P A 1
F23A F 0.9371(19) 0.352(2) 0.6674(15) 0.155(9) Uani 0.5 1 d . . P A 2
F13B F -0.0133(18) 0.2276(18) 0.8724(10) 0.144(7) Uani 0.5 1 d . . P B 2
F11B F 0.1850(18) 0.0875(12) 0.9048(11) 0.131(7) Uani 0.5 1 d . . P B 2
F24A F 0.8305(14) 0.5023(17) 0.5745(10) 0.139(7) Uani 0.5 1 d . . P A 2
F25A F 0.8100(17) 0.5226(17) 0.7092(13) 0.193(7) Uani 0.5 1 d . . P A 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
O1L Cu1 N14R 176.14(10) . . ?
O1L Cu1 O1R 93.21(9) . 2_666 ?
N14R Cu1 O1R 83.38(9) . 2_666 ?
O1L Cu1 O14L 88.59(10) . . ?
N14R Cu1 O14L 94.82(10) . . ?
O1R Cu1 O14L 178.19(8) 2_666 . ?
O1L Cu1 O13L 86.87(8) . . ?
N14R Cu1 O13L 91.62(8) . . ?
O1R Cu1 O13L 94.85(8) 2_666 . ?
O14L Cu1 O13L 85.06(9) . . ?
O1L Cu1 O26L 89.43(9) . . ?
N14R Cu1 O26L 92.70(8) . . ?
O1R Cu1 O26L 96.03(8) 2_666 . ?
O14L Cu1 O26L 84.17(9) . . ?
O13L Cu1 O26L 168.69(9) . . ?
C2L O1L Cu1 123.2(2) . . ?
O1L C2L C7L 129.7(3) . . ?
O1L C2L C3L 111.7(3) . . ?
C7L C2L C3L 118.7(3) . . ?
N2R O1R Cu1 128.56(17) . 2_666 ?
F5L C3L F4L 105.7(4) . . ?
F5L C3L F6L 107.1(3) . . ?
F4L C3L F6L 105.7(4) . . ?
F5L C3L C2L 114.1(3) . . ?
F4L C3L C2L 110.0(3) . . ?
F6L C3L C2L 113.6(3) . . ?
N2R C3R C5R 105.1(2) . . ?
N2R C3R C4R 110.7(2) . . ?
C5R C3R C4R 110.3(3) . . ?
N2R C3R C6R 100.3(2) . . ?
C5R C3R C6R 114.4(3) . . ?
C4R C3R C6R 115.1(3) . . ?
N2R C11R N9R 109.3(2) . . ?
N2R C11R C12R 126.2(3) . . ?
N9R C11R C12R 124.0(2) . . ?
O10R N9R C11R 125.6(2) . . ?
O10R N9R C6R 122.6(2) . . ?
C11R N9R C6R 111.6(2) . . ?
F13B C9L F12L 111.9(8) . . ?
F11L C9L F12L 117.4(7) . . ?
F13B C9L F11B 110.2(11) . . ?
F12L C9L F11B 95.4(7) . . ?
F11L C9L F13L 104.3(10) . . ?
F12L C9L F13L 100.5(6) . . ?
F13B C9L C8L 117.1(8) . . ?
F11L C9L C8L 113.4(6) . . ?
F12L C9L C8L 115.0(3) . . ?
F11B C9L C8L 104.6(7) . . ?
F13L C9L C8L 103.5(7) . . ?
O13L C8L C7L 128.0(3) . . ?
O13L C8L C9L 114.1(3) . . ?
C7L C8L C9L 117.8(3) . . ?
C2L C7L C8L 122.2(3) . . ?
N9R C6R C7R 106.1(2) . . ?
N9R C6R C8R 109.4(2) . . ?
C7R C6R C8R 111.3(3) . . ?
N9R C6R C3R 100.3(2) . . ?
C7R C6R C3R 114.5(3) . . ?
C8R C6R C3R 114.2(3) . . ?
C13R C12R C17R 120.2(2) . . ?
C13R C12R C11R 116.9(3) . . ?
C17R C12R C11R 122.8(2) . . ?
N14R C13R C12R 123.0(3) . . ?
C8L O13L Cu1 119.7(2) . . ?
C13R N14R C15R 117.3(2) . . ?
C13R N14R Cu1 120.98(18) . . ?
C15R N14R Cu1 121.65(18) . . ?
C15L O14L Cu1 125.7(3) . . ?
N14R C15R C16R 123.0(2) . . ?
O14L C15L C20L 128.4(4) . . ?
O14L C15L C16L 114.2(3) . . ?
C20L C15L C16L 117.4(4) . . ?
C15R C16R C17R 120.5(3) . . ?
F17L C16L F18L 107.1(3) . . ?
F17L C16L F19L 104.7(4) . . ?
F18L C16L F19L 104.0(4) . . ?
F17L C16L C15L 113.8(4) . . ?
F18L C16L C15L 112.2(3) . . ?
F19L C16L C15L 114.2(3) . . ?
C16R C17R C12R 115.9(2) . . ?
C16R C17R C18R 122.1(3) . . ?
C12R C17R C18R 121.9(2) . . ?
C19R C18R C17R 127.8(3) . . ?
C19R C18R S22R 109.9(2) . . ?
C17R C18R S22R 122.3(2) . . ?
C20R C19R C18R 112.0(3) . . ?
C21R C20R C19R 113.2(3) . . ?
C15L C20L C21L 122.0(3) . . ?
C20R C21R S22R 113.1(3) . . ?
O26L C21L C20L 130.1(3) . . ?
O26L C21L C22L 114.4(3) . . ?
C20L C21L C22L 115.5(3) . . ?
C21R S22R C18R 91.81(16) . . ?
C21L O26L Cu1 121.7(2) . . ?
F24A C22L F23A 108.0(12) . . ?
F23L C22L F25L 111.1(9) . . ?
F23L C22L F24L 105.9(9) . . ?
F25L C22L F24L 104.7(8) . . ?
F24A C22L F25A 108.8(11) . . ?
F23A C22L F25A 99.6(13) . . ?
F24A C22L C21L 117.9(7) . . ?
F23A C22L C21L 110.7(8) . . ?
F23L C22L C21L 117.1(5) . . ?
F25L C22L C21L 109.5(6) . . ?
F24L C22L C21L 107.8(7) . . ?
F25A C22L C21L 110.2(7) . . ?
O1R N2R C11R 124.3(2) . . ?
O1R N2R C3R 121.5(2) . . ?
C11R N2R C3R 112.3(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
Cu1 O1L 1.951(2) . ?
Cu1 N14R 1.999(2) . ?
Cu1 O1R 2.058(2) 2_666 ?
Cu1 O14L 2.060(3) . ?
Cu1 O13L 2.200(2) . ?
Cu1 O26L 2.252(2) . ?
O1L C2L 1.285(4) . ?
C2L C7L 1.375(5) . ?
C2L C3L 1.516(5) . ?
O1R N2R 1.302(3) . ?
C3L F5L 1.315(5) . ?
C3L F4L 1.319(5) . ?
C3L F6L 1.330(5) . ?
C3R N2R 1.505(3) . ?
C3R C5R 1.517(4) . ?
C3R C4R 1.523(4) . ?
C3R C6R 1.560(4) . ?
C11R N2R 1.330(3) . ?
C11R N9R 1.343(4) . ?
C11R C12R 1.472(4) . ?
O10R N9R 1.273(3) . ?
N9R C6R 1.507(3) . ?
C9L F13B 1.215(14) . ?
C9L F11L 1.277(11) . ?
C9L F12L 1.297(4) . ?
C9L F11B 1.350(14) . ?
C9L F13L 1.373(14) . ?
C9L C8L 1.525(5) . ?
C8R C6R 1.519(5) . ?
C8L O13L 1.234(3) . ?
C8L C7L 1.393(5) . ?
C7R C6R 1.518(4) . ?
C12R C13R 1.380(4) . ?
C12R C17R 1.404(4) . ?
C13R N14R 1.341(3) . ?
N14R C15R 1.349(3) . ?
O14L C15L 1.261(4) . ?
C15R C16R 1.371(4) . ?
C15L C20L 1.377(5) . ?
C15L C16L 1.500(6) . ?
C16R C17R 1.399(4) . ?
C16L F17L 1.313(4) . ?
C16L F18L 1.347(4) . ?
C16L F19L 1.349(5) . ?
C17R C18R 1.455(4) . ?
C18R C19R 1.404(4) . ?
C18R S22R 1.717(3) . ?
C19R C20R 1.400(4) . ?
C20R C21R 1.331(5) . ?
C20L C21L 1.408(5) . ?
C21R S22R 1.694(4) . ?
C21L O26L 1.243(4) . ?
C21L C22L 1.531(5) . ?
C22L F24A 1.235(13) . ?
C22L F23A 1.27(2) . ?
C22L F23L 1.279(13) . ?
C22L F25L 1.309(10) . ?
C22L F24L 1.341(10) . ?
C22L F25A 1.345(15) . ?
