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#$Date: 2023-07-05 13:41:12 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284950 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/24/7062441.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7062441
loop_
_publ_author_name
'Feng, Zhe'
'Ling, Jie-Jie'
'Song, Huijie'
'Zhu, Dunru'
_publ_section_title
;
 Modulation of the spin transition in 2D Hofmann frameworks via
 π⋯π 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/[σ²(Fo²)+(0.0546P)²] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.894
_shelx_estimated_absorpt_t_max   0.939
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni -0.500000 0.000000 0.000000 0.02011(17) Uani 1 2 d S . P . .
Fe1 Fe 0.000000 0.500000 0.000000 0.02017(18) Uani 1 2 d S . P . .
N1 N -0.1918(4) 0.2923(3) 0.0350(2) 0.0279(6) Uani 1 1 d . . . . .
N2 N -0.2188(4) -0.2940(4) 0.0329(2) 0.0298(6) Uani 1 1 d . . . . .
N3 N 0.1195(4) 0.5465(3) 0.15749(19) 0.0283(6) Uani 1 1 d . . . . .
N4 N 0.2569(4) 0.6261(4) 0.5390(2) 0.0467(8) Uani 1 1 d . . . . .
N5 N 0.3814(5) 0.6919(5) 0.6213(2) 0.0481(8) Uani 1 1 d . . . . .
N6 N 0.8338(4) 0.9118(4) 0.5848(2) 0.0430(8) Uani 1 1 d . . . . .
O1 O 0.5038(3) 0.7643(3) 0.48344(16) 0.0377(6) Uani 1 1 d . . . . .
C1 C -0.3077(4) 0.1796(4) 0.0263(2) 0.0255(7) Uani 1 1 d . . . . .
C2 C -0.3241(4) -0.1804(4) 0.0240(2) 0.0241(7) Uani 1 1 d . . . . .
C3 C 0.3042(5) 0.6006(5) 0.1796(2) 0.0330(8) Uani 1 1 d . . . . .
H3 H 0.384893 0.609314 0.126791 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3795(5) 0.6439(5) 0.2769(2) 0.0353(8) Uani 1 1 d . . . . .
H4 H 0.507876 0.682659 0.289130 0.042 Uiso 1 1 calc R U . . .
C5 C 0.2627(5) 0.6292(4) 0.3559(2) 0.0339(8) Uani 1 1 d . . . . .
C6 C 0.0728(5) 0.5683(5) 0.3340(3) 0.0384(9) Uani 1 1 d . . . . .
H6 H -0.009384 0.553950 0.385413 0.046 Uiso 1 1 calc R U . . .
C7 C 0.0091(5) 0.5299(5) 0.2347(3) 0.0341(8) Uani 1 1 d . . . . .
H7 H -0.118477 0.489955 0.220464 0.041 Uiso 1 1 calc R U . . .
C8 C 0.3333(5) 0.6723(5) 0.4610(3) 0.0362(8) Uani 1 1 d . . . . .
C9 C 0.5231(5) 0.7714(5) 0.5854(2) 0.0369(8) Uani 1 1 d . . . . .
C10 C 0.6976(5) 0.8547(5) 0.6405(2) 0.0353(8) Uani 1 1 d . . . . .
C11 C 0.7139(5) 0.8659(5) 0.7438(3) 0.0423(9) Uani 1 1 d . . . . .
H11 H 0.612140 0.829196 0.779569 0.051 Uiso 1 1 calc R U . . .
C12 C 0.8846(6) 0.9329(5) 0.7929(3) 0.0473(10) Uani 1 1 d . . . . .
H12 H 0.901896 0.940565 0.862488 0.057 Uiso 1 1 calc R U . . .
C13 C 1.0277(6) 0.9879(5) 0.7369(3) 0.0491(10) Uani 1 1 d . . . . .
H13 H 1.145358 1.031642 0.767875 0.059 Uiso 1 1 calc R U . . .
C14 C 0.9969(6) 0.9782(6) 0.6343(3) 0.0488(10) Uani 1 1 d . . . . .
H14 H 1.094476 1.020054 0.597723 0.059 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ni1 C1 180.0 2_455 . ?
C1 Ni1 C2 88.38(13) 2_455 . ?
C1 Ni1 C2 91.61(13) . . ?
C1 Ni1 C2 91.62(13) 2_455 2_455 ?
C1 Ni1 C2 88.38(13) . 2_455 ?
C2 Ni1 C2 180.0 . 2_455 ?
N1 Fe1 N1 180.0 2_565 . ?
N1 Fe1 N2 91.42(10) 2_565 2 ?
N1 Fe1 N2 88.58(10) . 2 ?
N1 Fe1 N2 88.58(10) 2_565 1_565 ?
N1 Fe1 N2 91.42(10) . 1_565 ?
N2 Fe1 N2 180.0 2 1_565 ?
N1 Fe1 N3 90.46(10) 2_565 2_565 ?
N1 Fe1 N3 89.54(10) . 2_565 ?
N2 Fe1 N3 92.33(10) 2 2_565 ?
N2 Fe1 N3 87.67(10) 1_565 2_565 ?
N1 Fe1 N3 89.54(10) 2_565 . ?
N1 Fe1 N3 90.46(10) . . ?
N2 Fe1 N3 87.67(10) 2 . ?
N2 Fe1 N3 92.33(10) 1_565 . ?
N3 Fe1 N3 180.0 2_565 . ?
C1 N1 Fe1 161.2(3) . . ?
C2 N2 Fe1 161.4(3) . 1_545 ?
C7 N3 C3 117.1(3) . . ?
C7 N3 Fe1 121.5(2) . . ?
C3 N3 Fe1 121.3(2) . . ?
C8 N4 N5 106.4(3) . . ?
C9 N5 N4 106.1(3) . . ?
C10 N6 C14 116.2(3) . . ?
C8 O1 C9 102.1(3) . . ?
N1 C1 Ni1 174.8(3) . . ?
N2 C2 Ni1 176.1(3) . . ?
N3 C3 C4 123.0(3) . . ?
N3 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 118.4(3) . . ?
C4 C5 C8 122.1(3) . . ?
C6 C5 C8 119.5(3) . . ?
C7 C6 C5 118.5(3) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
N3 C7 C6 123.8(3) . . ?
N3 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
N4 C8 O1 112.8(3) . . ?
N4 C8 C5 127.7(3) . . ?
O1 C8 C5 119.4(3) . . ?
N5 C9 O1 112.6(3) . . ?
N5 C9 C10 127.5(3) . . ?
O1 C9 C10 119.8(3) . . ?
N6 C10 C11 124.2(3) . . ?
N6 C10 C9 116.2(3) . . ?
C11 C10 C9 119.5(3) . . ?
C10 C11 C12 118.3(4) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C13 C12 C11 118.4(3) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
N6 C14 C13 123.2(4) . . ?
N6 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C1 1.861(3) 2_455 ?
Ni1 C1 1.861(3) . ?
Ni1 C2 1.869(3) . ?
Ni1 C2 1.869(3) 2_455 ?
Fe1 N1 2.148(3) 2_565 ?
Fe1 N1 2.148(3) . ?
Fe1 N2 2.165(3) 2 ?
Fe1 N2 2.165(3) 1_565 ?
Fe1 N3 2.212(3) 2_565 ?
Fe1 N3 2.212(3) . ?
N1 C1 1.145(4) . ?
N2 C2 1.134(4) . ?
N3 C7 1.332(4) . ?
N3 C3 1.341(4) . ?
N4 C8 1.284(4) . ?
N4 N5 1.394(4) . ?
N5 C9 1.288(4) . ?
N6 C10 1.333(4) . ?
N6 C14 1.335(4) . ?
O1 C8 1.357(4) . ?
O1 C9 1.362(4) . ?
C3 C4 1.374(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(4) . ?
C5 C8 1.459(5) . ?
C6 C7 1.371(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 C10 1.468(5) . ?
C10 C11 1.376(5) . ?
C11 C12 1.376(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.364(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N4 N5 C9 -0.4(4) . . . . ?
C7 N3 C3 C4 -2.0(5) . . . . ?
Fe1 N3 C3 C4 175.0(3) . . . . ?
N3 C3 C4 C5 0.9(5) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C3 C4 C5 C8 179.8(3) . . . . ?
C4 C5 C6 C7 -1.5(5) . . . . ?
C8 C5 C6 C7 179.5(3) . . . . ?
C3 N3 C7 C6 1.3(5) . . . . ?
Fe1 N3 C7 C6 -175.7(3) . . . . ?
C5 C6 C7 N3 0.4(5) . . . . ?
N5 N4 C8 O1 0.6(4) . . . . ?
N5 N4 C8 C5 177.3(3) . . . . ?
C9 O1 C8 N4 -0.6(4) . . . . ?
C9 O1 C8 C5 -177.6(3) . . . . ?
C4 C5 C8 N4 -162.7(4) . . . . ?
C6 C5 C8 N4 16.2(6) . . . . ?
C4 C5 C8 O1 13.9(5) . . . . ?
C6 C5 C8 O1 -167.2(3) . . . . ?
N4 N5 C9 O1 0.0(4) . . . . ?
N4 N5 C9 C10 -176.6(3) . . . . ?
C8 O1 C9 N5 0.3(4) . . . . ?
C8 O1 C9 C10 177.2(3) . . . . ?
C14 N6 C10 C11 2.1(5) . . . . ?
C14 N6 C10 C9 -176.4(3) . . . . ?
N5 C9 C10 N6 173.2(4) . . . . ?
O1 C9 C10 N6 -3.2(5) . . . . ?
N5 C9 C10 C11 -5.4(6) . . . . ?
O1 C9 C10 C11 178.2(3) . . . . ?
N6 C10 C11 C12 -3.0(6) . . . . ?
C9 C10 C11 C12 175.5(3) . . . . ?
C10 C11 C12 C13 1.2(6) . . . . ?
C11 C12 C13 C14 1.2(6) . . . . ?
C10 N6 C14 C13 0.4(6) . . . . ?
C12 C13 C14 N6 -2.1(6) . . . . ?
