#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/51/7025109.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_7025109
loop_
_publ_author_name
'Klingele, Julia'
'Kaase, Dominic'
'Hilgert, Jakob'
'Steinfeld, Gunther'
'Klingele, Marco H.'
'Lach, Jochen'
_publ_section_title
;
 Triazolopyridines as ligands: structural diversity in iron(II),
 cobalt(II), nickel(II) and copper(II) complexes of
 3-(2-pyridyl)-[1,2,4]triazolo[4,3-a]- pyridine (L¹⁰) and
 spin crossover in [Fe(II)(L¹⁰)₂(NCS)₂].
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4495
_journal_page_last               4507
_journal_paper_doi               10.1039/b925107c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
;
C24 H16 Fe N10 S2
;
_chemical_formula_sum            'C24 H16 Fe N10 S2'
_chemical_formula_weight         564.44
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8208(18)
_cell_length_b                   17.300(4)
_cell_length_c                   8.2926(17)
_cell_measurement_reflns_used    1864
_cell_measurement_temperature    288(2)
_cell_measurement_theta_max      23.80
_cell_measurement_theta_min      3.24
_cell_volume                     1226.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      288(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-Axis SPIDER'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14125
_diffrn_reflns_theta_full        23.80
_diffrn_reflns_theta_max         23.80
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.9758
_exptl_absorpt_correction_T_min  0.8730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
March 2001 T Higashi
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0298P)²+0.8700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                1309
_reflns_number_total             1864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925107c.txt
_cod_data_source_block           jmk107_1_10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1226.3(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7025109
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 1.0000 0.0000 0.0000 0.0365(2) Uani 1 2 d S
N1 N 0.9710(4) -0.07823(16) 0.1887(4) 0.0436(8) Uani 1 1 d .
C1 C 0.8715(5) -0.1381(2) 0.1668(5) 0.0544(11) Uani 1 1 d .
H1 H 0.7962 -0.1424 0.0666 0.065 Uiso 1 1 calc R
N2 N 1.1579(3) 0.04093(16) 0.2105(4) 0.0442(8) Uani 1 1 d .
C2 C 0.8768(6) -0.1940(2) 0.2884(6) 0.0663(13) Uani 1 1 d .
H2 H 0.8066 -0.2350 0.2695 0.080 Uiso 1 1 calc R
N3 N 1.2550(4) 0.10333(17) 0.2450(4) 0.0475(8) Uani 1 1 d .
C3 C 0.9855(6) -0.1878(3) 0.4344(7) 0.0777(15) Uani 1 1 d .
H3 H 0.9908 -0.2251 0.5164 0.093 Uiso 1 1 calc R
N4 N 1.2842(3) 0.03035(15) 0.4726(4) 0.0396(7) Uani 1 1 d .
C4 C 1.0895(5) -0.1260(2) 0.4627(5) 0.0649(12) Uani 1 1 d .
H4 H 1.1653 -0.1213 0.5625 0.078 Uiso 1 1 calc R
C5 C 1.0766(4) -0.07147(19) 0.3376(5) 0.0419(9) Uani 1 1 d .
C6 C 1.1739(4) -0.0027(2) 0.3445(4) 0.0408(8) Uani 1 1 d .
C7 C 1.3323(4) 0.0966(2) 0.4036(5) 0.0423(9) Uani 1 1 d .
C8 C 1.4489(5) 0.1440(2) 0.5021(5) 0.0511(10) Uani 1 1 d .
H8 H 1.4829 0.1882 0.4576 0.061 Uiso 1 1 calc R
C9 C 1.5101(5) 0.1243(2) 0.6618(5) 0.0545(11) Uani 1 1 d .
H9 H 1.5866 0.1553 0.7284 0.065 Uiso 1 1 calc R
C10 C 1.4593(5) 0.0564(2) 0.7301(5) 0.0554(11) Uani 1 1 d .
H10 H 1.5031 0.0438 0.8408 0.066 Uiso 1 1 calc R
C11 C 1.3489(4) 0.0104(2) 0.6370(5) 0.0493(10) Uani 1 1 d .
H11 H 1.3165 -0.0341 0.6821 0.059 Uiso 1 1 calc R
S20 S 0.63014(18) 0.17901(8) 0.12671(16) 0.0880(5) Uani 1 1 d .
N20 N 0.8366(4) 0.07361(18) 0.0459(4) 0.0509(9) Uani 1 1 d .
C20 C 0.7525(5) 0.1192(2) 0.0781(4) 0.0457(10) Uani 1 1 d .
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'
S S 0.1246 0.1234 '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'
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
N20 Fe1 N20 180.0 3_755 .
N20 Fe1 N2 90.65(12) 3_755 .
N20 Fe1 N2 89.35(12) . .
N20 Fe1 N2 89.35(12) 3_755 3_755
N20 Fe1 N2 90.65(12) . 3_755
N2 Fe1 N2 180.0 . 3_755
N20 Fe1 N1 92.36(11) 3_755 3_755
N20 Fe1 N1 87.64(11) . 3_755
N2 Fe1 N1 102.93(12) . 3_755
N2 Fe1 N1 77.07(12) 3_755 3_755
N20 Fe1 N1 87.64(11) 3_755 .
N20 Fe1 N1 92.36(11) . .
N2 Fe1 N1 77.07(12) . .
N2 Fe1 N1 102.93(12) 3_755 .
N1 Fe1 N1 180.0 3_755 .
C1 N1 C5 118.0(3) . .
C1 N1 Fe1 125.8(3) . .
C5 N1 Fe1 115.7(2) . .
N1 C1 C2 122.4(4) . .
N1 C1 H1 118.8 . .
C2 C1 H1 118.8 . .
C6 N2 N3 110.1(3) . .
C6 N2 Fe1 115.0(2) . .
N3 N2 Fe1 134.8(2) . .
C3 C2 C1 119.1(4) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C7 N3 N2 106.3(3) . .
C2 C3 C4 120.3(4) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C6 N4 C11 134.2(3) . .
C6 N4 C7 104.7(3) . .
C11 N4 C7 121.1(3) . .
C5 C4 C3 117.9(4) . .
C5 C4 H4 121.0 . .
C3 C4 H4 121.0 . .
N1 C5 C4 122.3(3) . .
N1 C5 C6 111.8(3) . .
C4 C5 C6 125.9(4) . .
N2 C6 N4 108.7(3) . .
N2 C6 C5 119.5(3) . .
N4 C6 C5 131.8(3) . .
N3 C7 N4 110.1(3) . .
N3 C7 C8 130.2(3) . .
N4 C7 C8 119.6(3) . .
C9 C8 C7 118.8(4) . .
C9 C8 H8 120.6 . .
C7 C8 H8 120.6 . .
C8 C9 C10 120.8(4) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C11 C10 C9 121.0(4) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C10 C11 N4 118.7(4) . .
C10 C11 H11 120.6 . .
N4 C11 H11 120.6 . .
C20 N20 Fe1 174.8(3) . .
N20 C20 S20 176.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N20 2.028(3) 3_755
Fe1 N20 2.028(3) .
Fe1 N2 2.071(3) .
Fe1 N2 2.071(3) 3_755
Fe1 N1 2.132(3) 3_755
Fe1 N1 2.132(3) .
N1 C1 1.341(4) .
N1 C5 1.356(5) .
C1 C2 1.389(6) .
C1 H1 0.9300 .
N2 C6 1.322(4) .
N2 N3 1.364(4) .
C2 C3 1.350(6) .
C2 H2 0.9300 .
N3 C7 1.329(4) .
C3 C4 1.392(6) .
C3 H3 0.9300 .
N4 C6 1.375(4) .
N4 C11 1.386(4) .
N4 C7 1.393(4) .
C4 C5 1.386(5) .
C4 H4 0.9300 .
C5 C6 1.460(5) .
C7 C8 1.408(5) .
C8 C9 1.345(5) .
C8 H8 0.9300 .
C9 C10 1.423(5) .
C9 H9 0.9300 .
C10 C11 1.345(5) .
C10 H10 0.9300 .
C11 H11 0.9300 .
S20 C20 1.616(4) .
N20 C20 1.159(4) .
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
N20 Fe1 N1 C1 -89.0(3) 3_755
N20 Fe1 N1 C1 91.0(3) .
N2 Fe1 N1 C1 179.8(3) .
N2 Fe1 N1 C1 -0.2(3) 3_755
N20 Fe1 N1 C5 82.5(3) 3_755
N20 Fe1 N1 C5 -97.5(3) .
N2 Fe1 N1 C5 -8.7(2) .
N2 Fe1 N1 C5 171.3(2) 3_755
C5 N1 C1 C2 -2.1(5) .
Fe1 N1 C1 C2 169.1(3) .
N20 Fe1 N2 C6 -81.2(3) 3_755
N20 Fe1 N2 C6 98.8(3) .
N1 Fe1 N2 C6 -173.8(2) 3_755
N1 Fe1 N2 C6 6.2(2) .
N20 Fe1 N2 N3 97.3(3) 3_755
N20 Fe1 N2 N3 -82.7(3) .
N1 Fe1 N2 N3 4.7(3) 3_755
N1 Fe1 N2 N3 -175.3(3) .
N1 C1 C2 C3 0.3(6) .
C6 N2 N3 C7 0.6(4) .
Fe1 N2 N3 C7 -178.0(3) .
C1 C2 C3 C4 0.6(7) .
C2 C3 C4 C5 0.4(7) .
C1 N1 C5 C4 3.2(5) .
Fe1 N1 C5 C4 -168.9(3) .
C1 N1 C5 C6 -178.5(3) .
Fe1 N1 C5 C6 9.3(4) .
C3 C4 C5 N1 -2.4(6) .
C3 C4 C5 C6 179.6(4) .
N3 N2 C6 N4 -0.2(4) .
Fe1 N2 C6 N4 178.6(2) .
N3 N2 C6 C5 177.8(3) .
Fe1 N2 C6 C5 -3.3(4) .
C11 N4 C6 N2 -179.0(3) .
C7 N4 C6 N2 -0.2(4) .
C11 N4 C6 C5 3.3(6) .
C7 N4 C6 C5 -177.9(4) .
N1 C5 C6 N2 -4.1(5) .
C4 C5 C6 N2 174.1(4) .
N1 C5 C6 N4 173.4(3) .
C4 C5 C6 N4 -8.4(6) .
N2 N3 C7 N4 -0.7(4) .
N2 N3 C7 C8 178.6(4) .
C6 N4 C7 N3 0.5(4) .
C11 N4 C7 N3 179.6(3) .
C6 N4 C7 C8 -178.8(3) .
C11 N4 C7 C8 0.2(5) .
N3 C7 C8 C9 -179.8(4) .
N4 C7 C8 C9 -0.6(5) .
C7 C8 C9 C10 0.5(6) .
C8 C9 C10 C11 0.0(6) .
C9 C10 C11 N4 -0.4(6) .
C6 N4 C11 C10 179.0(4) .
C7 N4 C11 C10 0.2(5) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139161470
