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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/7/06/24/7062442.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_7062442
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 O2 Pd'
_chemical_formula_sum            'C28 H16 Fe N12 O2 Pd'
_chemical_formula_weight         714.78
_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                100.392(8)
_cell_angle_beta                 91.265(8)
_cell_angle_gamma                90.145(8)
_cell_formula_units_Z            1
_cell_length_a                   7.036(5)
_cell_length_b                   7.641(5)
_cell_length_c                   13.358(9)
_cell_measurement_reflns_used    2070
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.6667
_cell_measurement_theta_min      2.8693
_cell_volume                     706.2(8)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0531
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4910
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.004
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_min         1.550
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.748
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0595
_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)+(0.1220P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1694
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2035
_reflns_number_total             2445
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj01390a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7062440--7062442.cif.'
_cod_original_cell_volume        706.3(8)
_cod_database_code               7062442
_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   0.879
_shelx_estimated_absorpt_t_max   0.921
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
Pd1 Pd 0.500000 1.000000 1.000000 0.0218(3) Uani 1 2 d S . P . .
Fe1 Fe 1.000000 0.500000 1.000000 0.0238(3) Uani 1 2 d S . P . .
N1 N 0.7852(7) 0.7032(6) 1.0379(4) 0.0326(12) Uani 1 1 d . . . . .
N2 N 0.1868(8) 0.7016(7) 0.9623(4) 0.0338(12) Uani 1 1 d . . . . .
N3 N 0.8817(7) 0.4484(6) 0.8414(4) 0.0303(12) Uani 1 1 d . . . . .
N4 N 0.7380(9) 0.3708(9) 0.4574(5) 0.0547(17) Uani 1 1 d . . . . .
N5 N 0.6119(10) 0.3079(9) 0.3755(5) 0.0514(16) Uani 1 1 d . . . . .
N6 N 0.1689(10) 0.0940(9) 0.4166(5) 0.0542(17) Uani 1 1 d . . . . .
O1 O 0.4981(7) 0.2386(7) 0.5154(3) 0.0460(12) Uani 1 1 d . . . . .
C1 C 0.6807(9) 0.8126(8) 1.0273(5) 0.0292(14) Uani 1 1 d . . . . .
C2 C 0.2989(9) 0.8112(8) 0.9707(5) 0.0281(13) Uani 1 1 d . . . . .
C7 C 0.9911(10) 0.4628(9) 0.7615(5) 0.0416(16) Uani 1 1 d . . . . .
H7 H 1.116422 0.500516 0.774364 0.050 Uiso 1 1 calc R U . . .
C6 C 0.9262(11) 0.4243(10) 0.6617(6) 0.0447(17) Uani 1 1 d . . . . .
H6 H 1.006974 0.434284 0.608820 0.054 Uiso 1 1 calc R U . . .
C5 C 0.7397(10) 0.3707(9) 0.6415(5) 0.0383(15) Uani 1 1 d . . . . .
C4 C 0.6236(11) 0.3539(10) 0.7237(6) 0.0451(17) Uani 1 1 d . . . . .
H4 H 0.498093 0.315353 0.713167 0.054 Uiso 1 1 calc R U . . .
C3 C 0.7031(10) 0.3969(9) 0.8210(5) 0.0407(16) Uani 1 1 d . . . . .
H3 H 0.625731 0.389045 0.875571 0.049 Uiso 1 1 calc R U . . .
C8 C 0.6642(10) 0.3290(9) 0.5366(5) 0.0409(16) Uani 1 1 d . . . . .
C9 C 0.4744(11) 0.2320(10) 0.4124(5) 0.0445(17) Uani 1 1 d . . . . .
C10 C 0.3031(11) 0.1503(9) 0.3586(5) 0.0414(16) Uani 1 1 d . . . . .
C11 C 0.2814(12) 0.1425(10) 0.2548(5) 0.0522(19) Uani 1 1 d . . . . .
H11 H 0.377765 0.181930 0.217655 0.063 Uiso 1 1 calc R U . . .
C12 C 0.1144(12) 0.0752(11) 0.2075(6) 0.052(2) Uani 1 1 d . . . . .
H12 H 0.094453 0.070404 0.138012 0.062 Uiso 1 1 calc R U . . .
C13 C -0.0224(12) 0.0151(10) 0.2654(6) 0.054(2) Uani 1 1 d . . . . .
H13 H -0.136581 -0.031951 0.235747 0.065 Uiso 1 1 calc R U . . .
C14 C 0.0134(12) 0.0262(11) 0.3675(6) 0.057(2) Uani 1 1 d . . . . .
H14 H -0.079272 -0.017518 0.405234 0.068 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'
Pd Pd -0.9988 1.0072 '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 Pd1 C1 180.0(3) 2_677 . ?
C1 Pd1 C2 88.0(2) 2_677 2_677 ?
C1 Pd1 C2 92.0(2) . 2_677 ?
C1 Pd1 C2 92.0(2) 2_677 . ?
C1 Pd1 C2 88.0(2) . . ?
C2 Pd1 C2 180.0 2_677 . ?
N2 Fe1 N2 180.0 2_667 1_655 ?
N2 Fe1 N1 91.5(2) 2_667 . ?
N2 Fe1 N1 88.5(2) 1_655 . ?
N2 Fe1 N1 88.5(2) 2_667 2_767 ?
N2 Fe1 N1 91.5(2) 1_655 2_767 ?
N1 Fe1 N1 180.0 . 2_767 ?
N2 Fe1 N3 90.30(19) 2_667 2_767 ?
N2 Fe1 N3 89.7(2) 1_655 2_767 ?
N1 Fe1 N3 91.7(2) . 2_767 ?
N1 Fe1 N3 88.3(2) 2_767 2_767 ?
N2 Fe1 N3 89.7(2) 2_667 . ?
N2 Fe1 N3 90.30(19) 1_655 . ?
N1 Fe1 N3 88.3(2) . . ?
N1 Fe1 N3 91.7(2) 2_767 . ?
N3 Fe1 N3 180.0 2_767 . ?
C1 N1 Fe1 158.9(5) . . ?
C2 N2 Fe1 160.6(5) . 1_455 ?
C3 N3 C7 117.1(6) . . ?
C3 N3 Fe1 121.6(4) . . ?
C7 N3 Fe1 121.3(4) . . ?
C8 N4 N5 106.4(6) . . ?
C9 N5 N4 106.5(6) . . ?
C14 N6 C10 115.7(6) . . ?
C8 O1 C9 102.7(5) . . ?
N1 C1 Pd1 176.6(5) . . ?
N2 C2 Pd1 174.2(5) . . ?
N3 C7 C6 123.3(7) . . ?
N3 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
C7 C6 C5 119.0(7) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C5 C4 118.6(7) . . ?
C6 C5 C8 120.9(6) . . ?
C4 C5 C8 120.5(7) . . ?
C3 C4 C5 117.6(7) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
N3 C3 C4 124.4(7) . . ?
N3 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
N4 C8 O1 112.6(6) . . ?
N4 C8 C5 127.1(7) . . ?
O1 C8 C5 120.4(6) . . ?
N5 C9 O1 111.9(7) . . ?
N5 C9 C10 127.7(6) . . ?
O1 C9 C10 120.4(6) . . ?
N6 C10 C11 123.4(7) . . ?
N6 C10 C9 116.5(6) . . ?
C11 C10 C9 120.0(7) . . ?
C12 C11 C10 118.7(8) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 118.5(7) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C14 C13 C12 118.5(8) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
N6 C14 C13 125.2(8) . . ?
N6 C14 H14 117.4 . . ?
C13 C14 H14 117.4 . . ?
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
Pd1 C1 1.995(6) 2_677 ?
Pd1 C1 1.995(6) . ?
Pd1 C2 1.999(6) 2_677 ?
Pd1 C2 1.999(6) . ?
Fe1 N2 2.157(5) 2_667 ?
Fe1 N2 2.157(5) 1_655 ?
Fe1 N1 2.171(5) . ?
Fe1 N1 2.171(5) 2_767 ?
Fe1 N3 2.226(5) 2_767 ?
Fe1 N3 2.226(5) . ?
N1 C1 1.140(8) . ?
N2 C2 1.139(8) . ?
N3 C3 1.324(8) . ?
N3 C7 1.350(9) . ?
N4 C8 1.280(9) . ?
N4 N5 1.407(8) . ?
N5 C9 1.280(10) . ?
N6 C14 1.318(10) . ?
N6 C10 1.352(9) . ?
O1 C8 1.354(8) . ?
O1 C9 1.375(8) . ?
C7 C6 1.379(10) . ?
C7 H7 0.9300 . ?
C6 C5 1.380(10) . ?
C6 H6 0.9300 . ?
C5 C4 1.406(10) . ?
C5 C8 1.467(10) . ?
C4 C3 1.387(10) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C9 C10 1.468(10) . ?
C10 C11 1.383(9) . ?
C11 C12 1.375(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.370(11) . ?
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 -0.8(9) . . . . ?
C3 N3 C7 C6 -0.9(10) . . . . ?
Fe1 N3 C7 C6 176.9(5) . . . . ?
N3 C7 C6 C5 1.0(11) . . . . ?
C7 C6 C5 C4 -1.3(10) . . . . ?
C7 C6 C5 C8 179.8(6) . . . . ?
C6 C5 C4 C3 1.6(10) . . . . ?
C8 C5 C4 C3 -179.4(6) . . . . ?
C7 N3 C3 C4 1.3(10) . . . . ?
Fe1 N3 C3 C4 -176.5(6) . . . . ?
C5 C4 C3 N3 -1.7(11) . . . . ?
N5 N4 C8 O1 1.3(9) . . . . ?
N5 N4 C8 C5 -178.0(7) . . . . ?
C9 O1 C8 N4 -1.2(8) . . . . ?
C9 O1 C8 C5 178.1(6) . . . . ?
C6 C5 C8 N4 -16.1(11) . . . . ?
C4 C5 C8 N4 164.9(7) . . . . ?
C6 C5 C8 O1 164.7(6) . . . . ?
C4 C5 C8 O1 -14.3(10) . . . . ?
N4 N5 C9 O1 0.0(9) . . . . ?
N4 N5 C9 C10 177.7(7) . . . . ?
C8 O1 C9 N5 0.7(8) . . . . ?
C8 O1 C9 C10 -177.2(6) . . . . ?
C14 N6 C10 C11 1.3(11) . . . . ?
C14 N6 C10 C9 177.9(7) . . . . ?
N5 C9 C10 N6 -173.6(8) . . . . ?
O1 C9 C10 N6 4.0(10) . . . . ?
N5 C9 C10 C11 3.1(12) . . . . ?
O1 C9 C10 C11 -179.3(6) . . . . ?
N6 C10 C11 C12 0.4(12) . . . . ?
C9 C10 C11 C12 -176.0(7) . . . . ?
C10 C11 C12 C13 -1.3(12) . . . . ?
C11 C12 C13 C14 0.4(12) . . . . ?
C10 N6 C14 C13 -2.3(13) . . . . ?
C12 C13 C14 N6 1.5(14) . . . . ?
