Electronic structure and magnetic properties of rhenium complexes with an iminoxolene ligand: experimental and computational studies.
Petrov, Pavel A.; Dmitriev, Alexey A.; Semikina, Anastasiia D.; Eltsov, Ilia V.; Sukhikh, Taisiya S.; Lavrov, Alexander N.; Gushchin, Artem L.; Sokolov, Maxim N.; Gritsan, Nina P.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 3428–3441; doi:10.1039/d5dt02698a

data_7720305
_publ_section_title
;
 Electronic structure and magnetic properties of rhenium complexes with an
 iminoxolene ligand: experimental and computational studies.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3428
_journal_page_last               3441
_journal_paper_doi               10.1039/d5dt02698a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C26 H37 Cl4 N O Re, C10 H10 Co, 0.5(C4 H8 O)'
_chemical_formula_sum            'C38 H51 Cl4 Co N O1.5 Re'
_chemical_formula_weight         932.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-10-04
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-10-04 deposited with the CCDC.	2026-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.752(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.471(3)
_cell_length_b                   10.0512(6)
_cell_length_c                   19.8546(14)
_cell_measurement_reflns_used    1752
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.07
_cell_measurement_theta_min      24.20
_cell_volume                     7907.2(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1077
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7203
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.239
_diffrn_reflns_theta_min         2.230
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    11.902
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.4940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1279 before and 0.0878 after correction.
The Ratio of minimum to maximum transmission is 0.6558.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       plate
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.057
_refine_diff_density_min         -1.581
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7203
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0565
_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/[\s^2^(Fo^2^)+(0.0506P)^2^+67.5692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1426
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6464
_reflns_number_total             7203
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02698a2.cif
_cod_data_source_block           pre3_pl
_cod_original_formula_sum        'C38 H51 Cl4 Co N O1.50 Re'
_cod_database_code               7720305
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.717
_shelx_estimated_absorpt_t_min   0.307
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.888(3)
 0.112(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 C32A, C33A, C34A, C35A, C36A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C30B, C29B, C28B, C27B, C31B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C34B, C33B, C32B, C36B, C35B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28A, C27A, C31A, C30A, C29A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1S, C2S, C5S, C3S, C4S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Co1A(0.5) C28A(0.5) H28A(0.5) C27A(0.5) H27A(0.5) C31A(0.5)
 H31A(0.5) C30A(0.5) H30A(0.5) C29A(0.5) H29A(0.5) C32A(0.5) H32A(0.5)
 C33A(0.5) H33A(0.5) C34A(0.5) H34A(0.5) C35A(0.5) H35A(0.5) C36A(0.5)
 H36A(0.5) Co1B(0.5) C30B(0.5) H30B(0.5) C29B(0.5) H29B(0.5) C28B(0.5)
 H28B(0.5) C27B(0.5) H27B(0.5) C31B(0.5) H31B(0.5) C34B(0.5) H34B(0.5)
 C33B(0.5) H33B(0.5) C32B(0.5) H32B(0.5) C36B(0.5) H36B(0.5) C35B(0.5)
 H35B(0.5) O1S(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5)
 C4S(0.5) H4SA(0.5) H4SB(0.5) C5S(0.5) H5SA(0.5) H5SB(0.5)
5.a Ternary CH refined with riding coordinates:
 C21(H21), C24(H24)
5.b Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C5S(H5SA,H5SB)
5.c Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C17(H17), C18(H18), C19(H19), C28A(H28A), C27A(H27A),
 C31A(H31A), C30A(H30A), C29A(H29A), C32A(H32A), C33A(H33A), C34A(H34A),
 C35A(H35A), C36A(H36A), C30B(H30B), C29B(H29B), C28B(H28B), C27B(H27B),
 C31B(H31B), C34B(H34B), C33B(H33B), C32B(H32B), C36B(H36B), C35B(H35B)
5.e Fitted pentagon refined as free rotating group:
 C28A(C27A,C31A,C30A,C29A), C32A(C33A,C34A,C35A,C36A), C30B(C29B,C28B,C27B,
 C31B), C34B(C33B,C32B,C36B,C35B)
;
_shelx_res_checksum              60303
_shelx_hkl_checksum              96158
_olex2_submission_special_instructions 'No special instructions were received'