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_7720224
_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 H19 I2 N3 Zn'
_chemical_formula_sum            'C19 H19 I2 N3 Zn'
_chemical_formula_weight         608.59
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_Int_Tables_number      60
_audit_creation_date             2016-11-04
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2025-10-22 deposited with the CCDC.	2026-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.6220(17)
_cell_length_b                   14.9251(12)
_cell_length_c                   15.7371(14)
_cell_measurement_reflns_used    9609
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      3.02
_cell_volume                     5078.5(7)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120.01
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9951
_diffrn_measurement_device_type  'Bruker CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            176564
_diffrn_reflns_theta_full        25.2500
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         3.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.404
_exptl_absorpt_correction_T_max  0.0916
_exptl_absorpt_correction_T_min  0.0618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0857 before and 0.0667 after correction.
The Ratio of minimum to maximum transmission is 0.6747.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.5918
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2316.5943
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.0453
_refine_diff_density_min         -0.6607
_refine_diff_density_rms         0.1382
_refine_ls_d_res_high            0.8282
_refine_ls_d_res_low             6.7428
_refine_ls_goodness_of_fit_ref   1.1101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1101
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0259P)^2^+26.7661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0797
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              26
_reflns_limit_h_min              0
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4061
_reflns_number_total             4655
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02824h2.cif
_cod_data_source_block           UMD985_A
_cod_database_code               7720224
_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:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15)
2.b Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C19(H19a,H19b,H19c)
4. Mask used to address solvent issues - found void volumes 680, 680 
associated with 216, 216 electrons  but 
difficult to address nature of solvent (possible mixture of CH2Cl2,
CH3OH, and or H2O). No change was made to unit card addressing
chemical 
;
_olex2_submission_special_instructions 'No special instructions were received'