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_7720222
_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         'C19 H23 N3 O, H2 O'
_chemical_formula_sum            'C19 H25 N3 O2'
_chemical_formula_weight         327.42
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-10-22 deposited with the CCDC.	2026-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                80.530(7)
_cell_angle_beta                 83.942(7)
_cell_angle_gamma                88.685(7)
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_cell_length_b                   11.3381(11)
_cell_length_c                   13.8104(13)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      2.54
_cell_volume                     886.55(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_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  0.1013
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.660
_diffrn_reflns_theta_min         3.007
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
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_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.269
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_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         5430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.4205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1293
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3072
_reflns_number_total             5430
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02824h2.cif
_cod_data_source_block           vm1
_cod_database_code               7720222
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              34103