A dicationic distibine stabilized by intramolecular π–π interaction and second-sphere coordination
Zhang, Lingjie; Huang, Minghao; Zhou, Jiliang; Chemical Communications 61 (2025) 8592–8595; doi:10.1039/D5CC01730K

data_7134520
_publ_section_title
;
 A dicationic distibine stabilized by intramolecular \p--\p interaction
 and second-sphere coordination
;
_journal_issue                   47
_journal_name_full               'Chemical Communications'
_journal_page_first              8592
_journal_page_last               8595
_journal_paper_doi               10.1039/D5CC01730K
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C51 H50 Co N8 O3 Sb2, C4 Co O4, C2 H3 N'
_chemical_formula_sum            'C57 H53 Co2 N9 O7 Sb2'
_chemical_formula_weight         1337.44
_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_date             2024-12-28
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2025-03-07 deposited with the CCDC.	2025-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                73.724(4)
_cell_angle_beta                 70.084(4)
_cell_angle_gamma                76.072(4)
_cell_formula_units_Z            2
_cell_length_a                   12.196(2)
_cell_length_b                   15.812(3)
_cell_length_c                   16.798(3)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    153.00
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.63
_cell_volume                     2885.5(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      153.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            95439
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_min         2.073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.549
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6742
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1072 before and 0.0640 after correction.
The Ratio of minimum to maximum transmission is 0.9045.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       block
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         11820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0192P)^2^+3.0744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0622
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10362
_reflns_number_total             11820
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01730k2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7134519--7134521.cif.'
_cod_original_cell_volume        2885.4(9)
_cod_database_code               7134520
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.801
_shelx_estimated_absorpt_t_min   0.768
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C7(H7), C26(H26), C45(H45), C30(H30), C32(H32), C20(H20), C28(H28),
 C42(H42), C3(H3), C27(H27), C44(H44), C4(H4), C5(H5), C17(H17), C43(H43),
 C34(H34), C18(H18), C37(H37), C35(H35), C19(H19), C36(H36), C9(H9), C10(H10),
 C12(H12), C11(H11)
2.b Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C40(H40A,H40B,H40C), C39(H39A,H39B,H39C), C14(H14A,H14B,H14C), C15(H15A,
 H15B,H15C), C57(H57A,H57B,H57C)
;
_shelx_res_checksum              4430
_shelx_hkl_checksum              26207
_olex2_submission_special_instructions 'No special instructions were received'