#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/29/7022937.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_7022937
loop_
_publ_author_name
'Wannarit, Nanthawat'
'Roubeau, Olivier'
'Youngme, Sujittra'
'Teat, Simon J.'
'Gamez, Patrick'
_publ_section_title
;
 Influence of supramolecular bonding contacts on the spin crossover
 behaviour of iron(II) complexes from 2,2'-dipyridylamino/s-triazine
 ligands.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7120
_journal_page_last               7130
_journal_paper_doi               10.1039/c3dt50326g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C52 H16 F20 Fe N14 O4 S2, 2(C2 H3 N)'
_chemical_formula_sum            'C56 H22 F20 Fe N16 O4 S2'
_chemical_formula_weight         1482.87
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.9740(10)
_cell_angle_beta                 102.6160(10)
_cell_angle_gamma                99.2570(10)
_cell_formula_units_Z            1
_cell_length_a                   8.3499(8)
_cell_length_b                   11.3580(10)
_cell_length_c                   15.689(2)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.61
_cell_measurement_theta_min      3.68
_cell_volume                     1427.2(3)
_computing_cell_refinement       'Bruker SAINT v7.68a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.68a'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20057
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         33.62
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker AXS Madison WI US'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         8387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0656P)²+0.4321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                7212
_reflns_number_total             8387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50326g.txt
_cod_data_source_block           9acn4a100
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022937
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.5000 0.5000 0.5000 0.01262(8) Uani 1 2 d S
S1 S 0.42689(5) 0.70754(4) 0.75438(2) 0.02355(10) Uani 1 1 d .
F1 F 0.51026(14) 0.70908(10) 0.95714(6) 0.0303(2) Uani 1 1 d .
F2 F 0.51762(17) 0.80765(11) 1.11790(7) 0.0394(3) Uani 1 1 d .
F3 F 0.69553(16) 0.72750(10) 1.26274(6) 0.0348(3) Uani 1 1 d .
F4 F 0.87345(13) 0.55241(10) 1.24531(7) 0.0311(2) Uani 1 1 d .
F5 F 0.87059(14) 0.45421(10) 1.08318(7) 0.0316(2) Uani 1 1 d .
F6 F 1.31214(12) 0.90311(9) 0.86758(6) 0.0257(2) Uani 1 1 d .
F7 F 1.43649(13) 1.01256(10) 0.74009(7) 0.0305(2) Uani 1 1 d .
F8 F 1.22485(15) 1.06923(11) 0.59657(7) 0.0349(3) Uani 1 1 d .
F9 F 0.89105(14) 1.01489(10) 0.57943(7) 0.0328(2) Uani 1 1 d .
F10 F 0.76684(12) 0.90622(9) 0.70672(7) 0.0266(2) Uani 1 1 d .
O1 O 0.67979(15) 0.52036(10) 0.93624(7) 0.0214(2) Uani 1 1 d .
O2 O 0.97663(14) 0.85003(9) 0.85553(7) 0.0201(2) Uani 1 1 d .
N1 N 0.47413(15) 0.58295(11) 0.60588(8) 0.0169(2) Uani 1 1 d .
N2 N 0.73636(15) 0.57802(10) 0.52032(8) 0.0148(2) Uani 1 1 d .
N3 N 0.58474(15) 0.36951(10) 0.56616(8) 0.0154(2) Uani 1 1 d .
N4 N 0.78437(14) 0.51340(10) 0.66292(7) 0.0141(2) Uani 1 1 d .
N5 N 0.73126(15) 0.51235(10) 0.80238(8) 0.0162(2) Uani 1 1 d .
N6 N 0.88363(15) 0.68415(10) 0.75736(8) 0.0159(2) Uani 1 1 d .
N7 N 0.83168(15) 0.69023(11) 0.90061(8) 0.0174(2) Uani 1 1 d .
C1 C 0.45352(17) 0.63522(13) 0.66740(9) 0.0169(2) Uani 1 1 d .
C2 C 0.79479(18) 0.63048(13) 0.45514(9) 0.0176(3) Uani 1 1 d .
H2A H 0.7195 0.6300 0.4001 0.021 Uiso 1 1 calc R
C3 C 0.95881(18) 0.68479(13) 0.46477(10) 0.0194(3) Uani 1 1 d .
H3A H 0.9942 0.7233 0.4180 0.023 Uiso 1 1 calc R
C4 C 1.07114(18) 0.68212(13) 0.54412(10) 0.0197(3) Uani 1 1 d .
H4A H 1.1846 0.7190 0.5526 0.024 Uiso 1 1 calc R
C5 C 1.01479(17) 0.62475(13) 0.61066(9) 0.0172(3) Uani 1 1 d .
H5A H 1.0896 0.6195 0.6649 0.021 Uiso 1 1 calc R
C6 C 0.84717(17) 0.57523(11) 0.59649(9) 0.0147(2) Uani 1 1 d .
C7 C 0.52220(18) 0.25333(13) 0.53752(10) 0.0186(3) Uani 1 1 d .
H7A H 0.4426 0.2352 0.4831 0.022 Uiso 1 1 calc R
C8 C 0.5697(2) 0.16014(13) 0.58428(11) 0.0215(3) Uani 1 1 d .
H8A H 0.5243 0.0795 0.5619 0.026 Uiso 1 1 calc R
C9 C 0.68452(19) 0.18562(13) 0.66436(10) 0.0210(3) Uani 1 1 d .
H9A H 0.7143 0.1230 0.6990 0.025 Uiso 1 1 calc R
C10 C 0.75458(18) 0.30340(12) 0.69272(10) 0.0179(3) Uani 1 1 d .
H10A H 0.8359 0.3233 0.7464 0.022 Uiso 1 1 calc R
C11 C 0.70343(17) 0.39237(12) 0.64093(9) 0.0152(2) Uani 1 1 d .
C12 C 0.80061(16) 0.57111(12) 0.74409(9) 0.0143(2) Uani 1 1 d .
C13 C 0.75158(17) 0.57892(12) 0.87709(9) 0.0167(2) Uani 1 1 d .
C14 C 0.89313(17) 0.73507(12) 0.83563(9) 0.0164(2) Uani 1 1 d .
C15 C 0.69195(19) 0.58063(13) 1.01696(9) 0.0190(3) Uani 1 1 d .
C16 C 0.6023(2) 0.67092(14) 1.02685(10) 0.0214(3) Uani 1 1 d .
C17 C 0.6041(2) 0.72075(14) 1.10921(10) 0.0240(3) Uani 1 1 d .
C18 C 0.6940(2) 0.67934(14) 1.18276(10) 0.0240(3) Uani 1 1 d .
C19 C 0.7832(2) 0.58973(14) 1.17373(10) 0.0224(3) Uani 1 1 d .
C20 C 0.78231(19) 0.54063(13) 1.09123(10) 0.0209(3) Uani 1 1 d .
C21 C 1.03755(19) 0.90200(12) 0.78858(10) 0.0196(3) Uani 1 1 d .
C22 C 1.2078(2) 0.92942(13) 0.79674(10) 0.0211(3) Uani 1 1 d .
C23 C 1.2717(2) 0.98563(14) 0.73205(11) 0.0235(3) Uani 1 1 d .
C24 C 1.1646(2) 1.01386(14) 0.65905(11) 0.0255(3) Uani 1 1 d .
C25 C 0.9947(2) 0.98675(14) 0.65030(11) 0.0240(3) Uani 1 1 d .
C26 C 0.93151(19) 0.93143(13) 0.71501(10) 0.0212(3) Uani 1 1 d .
N1S N 0.9401(3) 0.15236(18) 0.86506(13) 0.0470(4) Uani 1 1 d .
C1S C 0.8551(3) 0.08867(19) 0.89711(13) 0.0373(4) Uani 1 1 d .
C2S C 0.7459(3) 0.0062(2) 0.93641(14) 0.0439(5) Uani 1 1 d .
H2S1 H 0.6670 -0.0487 0.8902 0.066 Uiso 1 1 calc R
H2S2 H 0.6843 0.0516 0.9688 0.066 Uiso 1 1 calc R
H2S3 H 0.8129 -0.0399 0.9767 0.066 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N -0.0031 0.0040
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O -0.0041 0.0074
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
F F -0.0053 0.0125
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
S S 0.1206 0.1480
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Fe Fe 0.2064 0.9930
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
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
N1 Fe1 N1 179.999(1) 2_666 .
N1 Fe1 N2 91.84(5) 2_666 2_666
N1 Fe1 N2 88.16(5) . 2_666
N1 Fe1 N2 88.16(5) 2_666 .
N1 Fe1 N2 91.84(5) . .
N2 Fe1 N2 180.0 2_666 .
N1 Fe1 N3 88.30(5) 2_666 .
N1 Fe1 N3 91.70(5) . .
N2 Fe1 N3 93.85(5) 2_666 .
N2 Fe1 N3 86.15(5) . .
N1 Fe1 N3 91.70(5) 2_666 2_666
N1 Fe1 N3 88.30(5) . 2_666
N2 Fe1 N3 86.15(5) 2_666 2_666
N2 Fe1 N3 93.85(5) . 2_666
N3 Fe1 N3 180.0 . 2_666
C13 O1 C15 118.36(11) . .
C14 O2 C21 115.50(11) . .
C1 N1 Fe1 177.10(12) . .
C6 N2 C2 117.29(12) . .
C6 N2 Fe1 122.26(9) . .
C2 N2 Fe1 120.32(9) . .
C11 N3 C7 117.46(12) . .
C11 N3 Fe1 121.91(9) . .
C7 N3 Fe1 120.62(10) . .
C12 N4 C11 121.96(11) . .
C12 N4 C6 120.37(11) . .
C11 N4 C6 117.66(11) . .
C13 N5 C12 112.47(12) . .
C14 N6 C12 113.30(12) . .
C13 N7 C14 110.54(12) . .
N1 C1 S1 179.16(14) . .
N2 C2 C3 123.10(13) . .
N2 C2 H2A 118.4 . .
C3 C2 H2A 118.4 . .
C2 C3 C4 118.78(13) . .
C2 C3 H3A 120.6 . .
C4 C3 H3A 120.6 . .
C5 C4 C3 118.91(13) . .
C5 C4 H4A 120.5 . .
C3 C4 H4A 120.5 . .
C4 C5 C6 118.69(13) . .
C4 C5 H5A 120.7 . .
C6 C5 H5A 120.7 . .
N2 C6 C5 123.15(12) . .
N2 C6 N4 116.33(12) . .
C5 C6 N4 120.48(12) . .
N3 C7 C8 122.52(14) . .
N3 C7 H7A 118.7 . .
C8 C7 H7A 118.7 . .
C7 C8 C9 119.23(13) . .
C7 C8 H8A 120.4 . .
C9 C8 H8A 120.4 . .
C10 C9 C8 118.91(13) . .
C10 C9 H9A 120.5 . .
C8 C9 H9A 120.5 . .
C9 C10 C11 118.50(14) . .
C9 C10 H10A 120.8 . .
C11 C10 H10A 120.8 . .
N3 C11 C10 123.17(13) . .
N3 C11 N4 116.41(11) . .
C10 C11 N4 120.30(13) . .
N5 C12 N6 125.48(13) . .
N5 C12 N4 118.38(12) . .
N6 C12 N4 116.12(12) . .
N7 C13 N5 129.25(13) . .
N7 C13 O1 117.91(12) . .
N5 C13 O1 112.83(12) . .
N6 C14 N7 128.94(13) . .
N6 C14 O2 117.58(12) . .
N7 C14 O2 113.48(12) . .
C20 C15 O1 118.71(14) . .
C20 C15 C16 118.79(14) . .
O1 C15 C16 122.13(13) . .
F1 C16 C17 118.96(14) . .
F1 C16 C15 120.42(14) . .
C17 C16 C15 120.61(14) . .
F2 C17 C16 120.08(14) . .
F2 C17 C18 119.98(14) . .
C16 C17 C18 119.94(15) . .
F3 C18 C19 120.08(14) . .
F3 C18 C17 119.97(15) . .
C19 C18 C17 119.94(14) . .
F4 C19 C18 119.49(14) . .
F4 C19 C20 120.45(15) . .
C18 C19 C20 120.04(14) . .
F5 C20 C19 119.54(14) . .
F5 C20 C15 119.77(14) . .
C19 C20 C15 120.68(14) . .
C22 C21 O2 119.38(14) . .
C22 C21 C26 119.27(14) . .
O2 C21 C26 121.31(14) . .
F6 C22 C21 120.20(13) . .
F6 C22 C23 119.44(14) . .
C21 C22 C23 120.36(15) . .
F7 C23 C24 119.94(14) . .
F7 C23 C22 120.37(15) . .
C24 C23 C22 119.70(15) . .
F8 C24 C25 119.41(16) . .
F8 C24 C23 120.24(15) . .
C25 C24 C23 120.34(14) . .
F9 C25 C24 120.16(14) . .
F9 C25 C26 119.99(15) . .
C24 C25 C26 119.85(15) . .
F10 C26 C25 119.72(14) . .
F10 C26 C21 119.80(13) . .
C25 C26 C21 120.48(15) . .
N1S C1S C2S 178.9(2) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.9374(13) 2_666
Fe1 N1 1.9374(13) .
Fe1 N2 1.9786(12) 2_666
Fe1 N2 1.9786(12) .
Fe1 N3 1.9877(12) .
Fe1 N3 1.9877(12) 2_666
S1 C1 1.6313(15) .
F1 C16 1.3281(17) .
F2 C17 1.3315(18) .
F3 C18 1.3392(18) .
F4 C19 1.3385(17) .
F5 C20 1.3354(18) .
F6 C22 1.3335(18) .
F7 C23 1.3369(18) .
F8 C24 1.3367(18) .
F9 C25 1.3391(19) .
F10 C26 1.3345(18) .
O1 C13 1.3570(16) .
O1 C15 1.3836(17) .
O2 C14 1.3632(17) .
O2 C21 1.3826(17) .
N1 C1 1.1661(19) .
N2 C6 1.3474(17) .
N2 C2 1.3515(17) .
N3 C11 1.3429(18) .
N3 C7 1.3529(18) .
N4 C12 1.3707(17) .
N4 C11 1.4197(17) .
N4 C6 1.4320(16) .
N5 C13 1.3245(18) .
N5 C12 1.3369(17) .
N6 C14 1.3106(18) .
N6 C12 1.3399(17) .
N7 C13 1.3242(18) .
N7 C14 1.3268(18) .
C2 C3 1.381(2) .
C2 H2A 0.9500 .
C3 C4 1.390(2) .
C3 H3A 0.9500 .
C4 C5 1.3865(19) .
C4 H4A 0.9500 .
C5 C6 1.3866(19) .
C5 H5A 0.9500 .
C7 C8 1.380(2) .
C7 H7A 0.9500 .
C8 C9 1.389(2) .
C8 H8A 0.9500 .
C9 C10 1.379(2) .
C9 H9A 0.9500 .
C10 C11 1.3915(18) .
C10 H10A 0.9500 .
C15 C20 1.384(2) .
C15 C16 1.385(2) .
C16 C17 1.380(2) .
C17 C18 1.381(2) .
C18 C19 1.373(2) .
C19 C20 1.381(2) .
C21 C22 1.382(2) .
C21 C26 1.384(2) .
C22 C23 1.384(2) .
C23 C24 1.377(2) .
C24 C25 1.377(2) .
C25 C26 1.378(2) .
N1S C1S 1.144(3) .
C1S C2S 1.456(3) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139160269
