Modulation of the spin transition in 2D Hofmann frameworks via π⋯π stacking between the axial 2,5-dipyridyl-1,3,4-oxadiazoles
Feng, Zhe; Ling, Jie-Jie; Song, Huijie; Zhu, Dunru; New Journal of Chemistry 47 (2023) 10162–10168; doi:10.1039/D3NJ01390A

data_7062441
_publ_section_title
;
 Modulation of the spin transition in 2D Hofmann frameworks via
 \p&#x22EF;\p stacking between the axial 2,5-dipyridyl-1,3,4-oxadiazoles
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10162
_journal_page_last               10168
_journal_paper_doi               10.1039/D3NJ01390A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C28 H16 Fe N12 Ni O2'
_chemical_formula_sum            'C28 H16 Fe N12 Ni O2'
_chemical_formula_weight         667.09
_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_method           SHELXL-2018/3
_audit_update_record
;
2023-03-06 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                98.963(5)
_cell_angle_beta                 92.418(6)
_cell_angle_gamma                90.299(6)
_cell_formula_units_Z            1
_cell_length_a                   6.898(3)
_cell_length_b                   7.436(4)
_cell_length_c                   13.424(7)
_cell_measurement_reflns_used    1589
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.6108
_cell_measurement_theta_min      2.7731
_cell_volume                     679.5(6)
_computing_cell_refinement       SAINT
_computing_data_collection       'SAINT (Bruker, 2005)'
_computing_data_reduction        'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4926
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.003
_diffrn_reflns_theta_max         25.003
_diffrn_reflns_theta_min         1.537
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             338
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0546P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1833
_reflns_number_total             2370
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj01390a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7062440--7062442.cif.'
_cod_original_cell_volume        679.6(6)
_cod_database_code               7062441
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.894
_shelx_estimated_absorpt_t_max   0.939
_shelx_res_checksum              42702