Isomers of 2,2':6',2″-terpyridine and 2,6-dipyrazin-2-ylpyridine with aliphatic substituents: synthesis, coordination chemistry, and catalytic and anticancer activities.
Zhang, Guoqi; Mei, Haiyu; Kanina, Amy; Chocho, Marilyn; Hiyaev, Paulina; Cheng, Shu-Yuan; Neary, Michelle C.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 2855–2867; doi:10.1039/d5dt02824h

data_7720226
_publ_section_title
;
 Isomers of 2,2':6',2&#x2033;-terpyridine and 2,6-dipyrazin-2-ylpyridine
 with aliphatic substituents: synthesis, coordination chemistry, and
 catalytic and anticancer activities.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2855
_journal_page_last               2867
_journal_paper_doi               10.1039/d5dt02824h
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C40 H38 Co N8 S2, 2(C H4 O)'
_chemical_formula_sum            'C42 H46 Co N8 O2 S2'
_chemical_formula_weight         817.92
_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
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2025-10-22 deposited with the CCDC.	2026-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.035(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.739(9)
_cell_length_b                   11.768(3)
_cell_length_c                   24.007(6)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.57
_cell_volume                     8899(4)
_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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.965
_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  0.0581
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            64477
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.463
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6957
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       plate
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.030
_platon_squeeze_details
;
The unit cell contains 16 methanol molecules which have been treated as a diffuse contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON.
See: (a) A.L.Spek (2005) PLATON, A Multipurpose Crystallographic Tool, Utrecht University, Utrecht, The Netherlands.
(b) A.L.Spek, J.Appl.Cryst. 2003, 36, 7-13.
;
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         7582
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0721P)^2^+13.9546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5462
_reflns_number_total             7582
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02824h2.cif
_cod_data_source_block           gz1132p_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7720226
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.807
_shelx_estimated_absorpt_t_max   0.985
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              57587
_shelx_fab_checksum              32860