#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/29/7022939.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_7022939
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                94.851(2)
_cell_angle_beta                 100.035(2)
_cell_angle_gamma                100.981(2)
_cell_formula_units_Z            1
_cell_length_a                   8.643(2)
_cell_length_b                   11.494(2)
_cell_length_c                   15.844(3)
_cell_measurement_reflns_used    5627
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      3.64
_cell_volume                     1510.2(5)
_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      280(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.979
_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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17781
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.65
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker AXS Madison WI US'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.630
_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         0.390
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.163(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7059
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0689
_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)+(0.1401P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.2027
_reflns_number_gt                5028
_reflns_number_total             7059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50326g.txt
_cod_data_source_block           9acn4a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022939
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 0.0459(2) Uani 1 2 d S
S1 S 0.42084(11) 0.69912(10) 0.76466(5) 0.0820(3) Uani 1 1 d .
F1 F 0.5177(3) 0.6958(2) 0.97082(12) 0.0873(6) Uani 1 1 d .
F2 F 0.5324(4) 0.7888(3) 1.13377(18) 0.1289(11) Uani 1 1 d .
F3 F 0.7161(5) 0.7166(3) 1.26585(13) 0.1303(11) Uani 1 1 d .
F4 F 0.8900(3) 0.5529(3) 1.23447(16) 0.1217(11) Uani 1 1 d .
F5 F 0.8781(3) 0.4589(3) 1.07013(19) 0.1086(8) Uani 1 1 d .
F6 F 1.2828(3) 0.9057(2) 0.86170(13) 0.0852(6) Uani 1 1 d .
F7 F 1.4128(3) 1.0083(2) 0.73623(18) 0.1071(8) Uani 1 1 d .
F8 F 1.2185(4) 1.0592(3) 0.59685(17) 0.1227(10) Uani 1 1 d .
F9 F 0.8969(4) 1.0049(3) 0.58166(17) 0.1142(9) Uani 1 1 d .
F10 F 0.7682(3) 0.90224(19) 0.70703(15) 0.0857(6) Uani 1 1 d .
O1 O 0.6826(3) 0.51819(18) 0.93543(13) 0.0668(6) Uani 1 1 d .
O2 O 0.9596(3) 0.85048(17) 0.85206(12) 0.0631(5) Uani 1 1 d .
N1 N 0.4643(3) 0.5809(3) 0.61377(15) 0.0630(6) Uani 1 1 d .
N2 N 0.7551(2) 0.58803(19) 0.52915(13) 0.0478(5) Uani 1 1 d .
N3 N 0.5947(3) 0.36086(19) 0.56799(14) 0.0519(5) Uani 1 1 d .
N4 N 0.7829(2) 0.50939(17) 0.66279(12) 0.0429(4) Uani 1 1 d .
N5 N 0.7283(3) 0.51060(19) 0.80124(13) 0.0489(5) Uani 1 1 d .
N6 N 0.8727(3) 0.68201(18) 0.75532(13) 0.0467(5) Uani 1 1 d .
N7 N 0.8243(3) 0.68948(19) 0.89842(13) 0.0515(5) Uani 1 1 d .
C1 C 0.4458(3) 0.6301(3) 0.67657(17) 0.0543(6) Uani 1 1 d .
C2 C 0.8203(3) 0.6459(3) 0.46960(18) 0.0594(7) Uani 1 1 d .
H2A H 0.7529 0.6547 0.4190 0.071 Uiso 1 1 calc R
C3 C 0.9818(3) 0.6929(3) 0.47985(19) 0.0603(7) Uani 1 1 d .
H3A H 1.0223 0.7356 0.4383 0.072 Uiso 1 1 calc R
C4 C 1.0821(3) 0.6753(3) 0.55278(18) 0.0566(6) Uani 1 1 d .
H4A H 1.1922 0.7053 0.5610 0.068 Uiso 1 1 calc R
C5 C 1.0189(3) 0.6132(2) 0.61368(17) 0.0495(6) Uani 1 1 d .
H5A H 1.0849 0.5989 0.6630 0.059 Uiso 1 1 calc R
C6 C 0.8542(3) 0.5727(2) 0.59940(15) 0.0426(5) Uani 1 1 d .
C7 C 0.5311(4) 0.2451(3) 0.5398(2) 0.0648(8) Uani 1 1 d .
H7A H 0.4580 0.2253 0.4877 0.078 Uiso 1 1 calc R
C8 C 0.5705(4) 0.1551(3) 0.5856(2) 0.0734(9) Uani 1 1 d .
H8A H 0.5234 0.0758 0.5651 0.088 Uiso 1 1 calc R
C9 C 0.6801(4) 0.1834(3) 0.6621(2) 0.0713(9) Uani 1 1 d .
H9A H 0.7061 0.1238 0.6946 0.086 Uiso 1 1 calc R
C10 C 0.7509(4) 0.3014(2) 0.68976(19) 0.0571(6) Uani 1 1 d .
H10A H 0.8274 0.3229 0.7406 0.068 Uiso 1 1 calc R
C11 C 0.7055(3) 0.3870(2) 0.64020(16) 0.0467(5) Uani 1 1 d .
C12 C 0.7948(3) 0.5686(2) 0.74290(15) 0.0420(5) Uani 1 1 d .
C13 C 0.7492(3) 0.5775(2) 0.87550(16) 0.0501(6) Uani 1 1 d .
C14 C 0.8811(3) 0.7342(2) 0.83306(15) 0.0476(5) Uani 1 1 d .
C15 C 0.6995(3) 0.5766(3) 1.01714(17) 0.0565(6) Uani 1 1 d .
C16 C 0.6127(4) 0.6610(3) 1.03483(18) 0.0623(7) Uani 1 1 d .
C17 C 0.6184(5) 0.7070(3) 1.1182(2) 0.0787(10) Uani 1 1 d .
C18 C 0.7103(5) 0.6703(4) 1.1846(2) 0.0813(11) Uani 1 1 d .
C19 C 0.7973(4) 0.5870(4) 1.1689(2) 0.0794(11) Uani 1 1 d .
C20 C 0.7926(4) 0.5402(3) 1.0850(2) 0.0697(8) Uani 1 1 d .
C21 C 1.0235(4) 0.9000(2) 0.78581(19) 0.0607(7) Uani 1 1 d .
C22 C 1.1874(4) 0.9279(3) 0.7930(2) 0.0670(8) Uani 1 1 d .
C23 C 1.2536(5) 0.9815(3) 0.7290(2) 0.0791(10) Uani 1 1 d .
C24 C 1.1544(6) 1.0062(3) 0.6587(3) 0.0855(11) Uani 1 1 d .
C25 C 0.9937(5) 0.9790(3) 0.6507(2) 0.0804(10) Uani 1 1 d .
C26 C 0.9267(4) 0.9273(3) 0.7151(2) 0.0691(8) Uani 1 1 d .
N1S N 0.9431(10) 0.1632(5) 0.8554(6) 0.165(3) Uani 1 1 d .
C1S C 0.8569(10) 0.1129(9) 0.8909(4) 0.140(3) Uani 1 1 d .
C2S C 0.7473(10) 0.0361(9) 0.9361(5) 0.184(3) Uani 1 1 d U
H2S1 H 0.6767 -0.0261 0.8951 0.276 Uiso 1 1 calc R
H2S2 H 0.6849 0.0837 0.9628 0.276 Uiso 1 1 calc R
H2S3 H 0.8094 0.0012 0.9795 0.276 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 180.00(12) 2_666 .
N1 Fe1 N2 88.77(9) 2_666 .
N1 Fe1 N2 91.23(9) . .
N1 Fe1 N2 91.23(9) 2_666 2_666
N1 Fe1 N2 88.77(9) . 2_666
N2 Fe1 N2 179.999(1) . 2_666
N1 Fe1 N3 90.96(9) 2_666 2_666
N1 Fe1 N3 89.04(9) . 2_666
N2 Fe1 N3 98.17(8) . 2_666
N2 Fe1 N3 81.83(8) 2_666 2_666
N1 Fe1 N3 89.04(9) 2_666 .
N1 Fe1 N3 90.96(9) . .
N2 Fe1 N3 81.83(8) . .
N2 Fe1 N3 98.17(8) 2_666 .
N3 Fe1 N3 179.998(1) 2_666 .
C13 O1 C15 119.0(2) . .
C14 O2 C21 115.3(2) . .
C1 N1 Fe1 177.6(3) . .
C6 N2 C2 117.4(2) . .
C6 N2 Fe1 122.12(15) . .
C2 N2 Fe1 119.81(18) . .
C11 N3 C7 118.0(2) . .
C11 N3 Fe1 122.26(17) . .
C7 N3 Fe1 119.6(2) . .
C12 N4 C11 122.34(18) . .
C12 N4 C6 118.72(19) . .
C11 N4 C6 118.93(19) . .
C13 N5 C12 112.6(2) . .
C14 N6 C12 113.2(2) . .
C13 N7 C14 110.3(2) . .
N1 C1 S1 179.7(2) . .
N2 C2 C3 123.1(3) . .
N2 C2 H2A 118.5 . .
C3 C2 H2A 118.5 . .
C4 C3 C2 118.4(2) . .
C4 C3 H3A 120.8 . .
C2 C3 H3A 120.8 . .
C3 C4 C5 119.6(2) . .
C3 C4 H4A 120.2 . .
C5 C4 H4A 120.2 . .
C4 C5 C6 118.0(2) . .
C4 C5 H5A 121.0 . .
C6 C5 H5A 121.0 . .
N2 C6 C5 123.4(2) . .
N2 C6 N4 117.0(2) . .
C5 C6 N4 119.6(2) . .
N3 C7 C8 122.1(3) . .
N3 C7 H7A 118.9 . .
C8 C7 H7A 118.9 . .
C9 C8 C7 119.3(3) . .
C9 C8 H8A 120.3 . .
C7 C8 H8A 120.3 . .
C8 C9 C10 119.1(3) . .
C8 C9 H9A 120.5 . .
C10 C9 H9A 120.5 . .
C9 C10 C11 118.3(3) . .
C9 C10 H10A 120.8 . .
C11 C10 H10A 120.8 . .
N3 C11 C10 123.1(2) . .
N3 C11 N4 116.3(2) . .
C10 C11 N4 120.6(2) . .
N6 C12 N5 125.4(2) . .
N6 C12 N4 115.77(19) . .
N5 C12 N4 118.8(2) . .
N5 C13 N7 129.4(2) . .
N5 C13 O1 112.7(2) . .
N7 C13 O1 117.8(2) . .
N6 C14 N7 129.0(2) . .
N6 C14 O2 117.5(2) . .
N7 C14 O2 113.5(2) . .
C20 C15 C16 118.3(3) . .
C20 C15 O1 118.9(3) . .
C16 C15 O1 122.4(3) . .
F1 C16 C17 119.3(3) . .
F1 C16 C15 119.9(3) . .
C17 C16 C15 120.8(3) . .
F2 C17 C18 119.9(3) . .
F2 C17 C16 119.7(3) . .
C18 C17 C16 120.4(4) . .
F3 C18 C17 120.0(4) . .
F3 C18 C19 120.1(4) . .
C17 C18 C19 119.9(3) . .
F4 C19 C18 119.7(4) . .
F4 C19 C20 120.3(4) . .
C18 C19 C20 120.1(3) . .
F5 C20 C15 119.8(3) . .
F5 C20 C19 119.7(3) . .
C15 C20 C19 120.5(3) . .
C26 C21 C22 119.4(3) . .
C26 C21 O2 121.3(3) . .
C22 C21 O2 119.2(3) . .
F6 C22 C21 120.4(3) . .
F6 C22 C23 119.5(3) . .
C21 C22 C23 120.1(3) . .
F7 C23 C24 120.8(3) . .
F7 C23 C22 119.9(4) . .
C24 C23 C22 119.3(3) . .
F8 C24 C25 119.4(4) . .
F8 C24 C23 119.4(4) . .
C25 C24 C23 121.1(3) . .
C24 C25 F9 120.7(3) . .
C24 C25 C26 119.9(4) . .
F9 C25 C26 119.3(4) . .
F10 C26 C21 120.5(3) . .
F10 C26 C25 119.3(3) . .
C21 C26 C25 120.1(3) . .
N1S C1S C2S 174.9(10) . .
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 2.056(2) 2_666
Fe1 N1 2.056(2) .
Fe1 N2 2.194(2) .
Fe1 N2 2.194(2) 2_666
Fe1 N3 2.207(2) 2_666
Fe1 N3 2.207(2) .
S1 C1 1.615(3) .
F1 C16 1.329(3) .
F2 C17 1.338(5) .
F3 C18 1.339(4) .
F4 C19 1.332(4) .
F5 C20 1.327(4) .
F6 C22 1.321(4) .
F7 C23 1.334(4) .
F8 C24 1.341(4) .
F9 C25 1.349(5) .
F10 C26 1.325(4) .
O1 C13 1.359(3) .
O1 C15 1.377(3) .
O2 C14 1.361(3) .
O2 C21 1.383(3) .
N1 C1 1.154(4) .
N2 C6 1.327(3) .
N2 C2 1.341(3) .
N3 C11 1.329(3) .
N3 C7 1.344(3) .
N4 C12 1.366(3) .
N4 C11 1.424(3) .
N4 C6 1.445(3) .
N5 C13 1.314(3) .
N5 C12 1.332(3) .
N6 C14 1.308(3) .
N6 C12 1.329(3) .
N7 C13 1.316(3) .
N7 C14 1.322(3) .
C2 C3 1.374(4) .
C2 H2A 0.9300 .
C3 C4 1.373(4) .
C3 H3A 0.9300 .
C4 C5 1.375(3) .
C4 H4A 0.9300 .
C5 C6 1.383(3) .
C5 H5A 0.9300 .
C7 C8 1.374(5) .
C7 H7A 0.9300 .
C8 C9 1.373(5) .
C8 H8A 0.9300 .
C9 C10 1.377(4) .
C9 H9A 0.9300 .
C10 C11 1.381(4) .
C10 H10A 0.9300 .
C15 C20 1.372(4) .
C15 C16 1.374(5) .
C16 C17 1.369(4) .
C17 C18 1.352(5) .
C18 C19 1.358(6) .
C19 C20 1.381(5) .
C21 C26 1.374(5) .
C21 C22 1.374(5) .
C22 C23 1.382(4) .
C23 C24 1.368(6) .
C24 C25 1.346(6) .
C25 C26 1.381(4) .
N1S C1S 1.114(9) .
C1S C2S 1.488(12) .
C2S H2S1 0.9600 .
C2S H2S2 0.9600 .
C2S H2S3 0.9600 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139160269
