Hetero-bimetallic complexes of pyridine-/pyrazine-2-carboxamide ligands: synthesis, structure, redox properties and magnetism
Pandey, Sharmila; Mukhopadhyay, Narottam; Lloret, Francesc; Mukherjee, Rabindranath; New Journal of Chemistry 50 (2026) 2721–2731; doi:10.1039/D5NJ03831F

data_7064238
_publ_section_title
;
 Hetero-bimetallic complexes of pyridine-/pyrazine-2-carboxamide ligands:
 synthesis, structure, redox properties and magnetism
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2721
_journal_page_last               2731
_journal_paper_doi               10.1039/D5NJ03831F
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety
'C33 H27 Cl Co N12 O3 Zn, F6 P, 1[C4H10O], 1[C2H3N], 1[H2O]'
_chemical_formula_sum            'C39 H42 Cl Co F6 N13 O5 P Zn'
_chemical_formula_weight         1077.57
_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             2025-12-06
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-14 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                85.618(5)
_cell_angle_beta                 68.888(5)
_cell_angle_gamma                86.867(5)
_cell_formula_units_Z            2
_cell_length_a                   12.484(4)
_cell_length_b                   13.730(4)
_cell_length_c                   14.952(4)
_cell_measurement_reflns_used    8418
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.027
_cell_measurement_theta_min      2.022
_cell_volume                     2382.8(12)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_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    'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  apex
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12195
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.022
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         8219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0624
_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^)+(0.1012P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5793
_reflns_number_total             8219
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03831f2.cif
_cod_data_source_block           25deccm
_cod_original_cell_volume        2383.0(12)
_cod_database_code               7064238
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.815
_shelx_estimated_absorpt_t_min   0.729
_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), C3(H3), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C29(H29),
  C32(H32), C33(H33)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C31(H31A,H31B,H31C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 158 electrons were 
found in a volume of 739\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
3[C2H3N], 1[H2O] per Asymmetric Unit 
which account for 152 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.1
_smtbx_masks_void_truncation_radius 1.1
_shelx_res_checksum              49588
_shelx_fab_checksum              43597
_olex2_submission_special_instructions 'No special instructions were received'