#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/29/7022934.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_7022934
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 H36 Fe N14 O4 S2, 2(C H2 Cl2)'
_chemical_formula_sum            'C54 H40 Cl4 Fe N14 O4 S2'
_chemical_formula_weight         1210.77
_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                85.375(2)
_cell_angle_beta                 79.889(2)
_cell_angle_gamma                69.869(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2386(8)
_cell_length_b                   10.9671(8)
_cell_length_c                   13.2109(10)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      33.60
_cell_measurement_theta_min      3.33
_cell_volume                     1370.84(18)
_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      240(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_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  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39494
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         33.62
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker AXS Madison WI US'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         8326
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0678
_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)+(0.1208P)²+0.5153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2088
_reflns_number_gt                6844
_reflns_number_total             8326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50326g.txt
_cod_data_source_block           14ch2cl2240ka
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022934
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 0.02951(13) Uani 1 2 d S
S1 S 0.39797(8) 0.18497(8) 0.32156(6) 0.0568(2) Uani 1 1 d .
O1 O 0.20703(17) 0.88949(18) 0.90761(16) 0.0487(5) Uani 1 1 d .
O2 O 0.63522(17) 0.59789(17) 0.93768(13) 0.0413(4) Uani 1 1 d .
N1 N 0.4605(2) 0.3693(2) 0.41767(15) 0.0426(4) Uani 1 1 d .
N2 N 0.2823(2) 0.5580(2) 0.57335(15) 0.0389(4) Uani 1 1 d .
N3 N 0.5312(2) 0.35853(18) 0.62381(15) 0.0364(4) Uani 1 1 d .
N4 N 0.35865(18) 0.51348(16) 0.73368(13) 0.0308(3) Uani 1 1 d .
N5 N 0.28094(18) 0.70989(18) 0.81661(15) 0.0351(4) Uani 1 1 d .
N6 N 0.49918(18) 0.54740(17) 0.83784(13) 0.0323(3) Uani 1 1 d .
N7 N 0.42187(19) 0.74199(19) 0.93072(15) 0.0366(4) Uani 1 1 d .
C1 C 0.4332(2) 0.2925(2) 0.37934(17) 0.0377(4) Uani 1 1 d .
C3 C 0.1778(3) 0.5929(3) 0.5160(2) 0.0528(6) Uani 1 1 d .
H3A H 0.2020 0.5906 0.4440 0.063 Uiso 1 1 calc R
C4 C 0.0381(3) 0.6314(3) 0.5579(3) 0.0569(7) Uani 1 1 d .
H4A H -0.0319 0.6564 0.5155 0.068 Uiso 1 1 calc R
C5 C 0.0025(3) 0.6325(4) 0.6628(3) 0.0622(8) Uani 1 1 d .
H5A H -0.0928 0.6599 0.6933 0.075 Uiso 1 1 calc R
C6 C 0.1075(3) 0.5932(3) 0.7238(2) 0.0515(6) Uani 1 1 d .
H6A H 0.0855 0.5907 0.7959 0.062 Uiso 1 1 calc R
C7 C 0.2455(2) 0.5579(2) 0.67522(17) 0.0346(4) Uani 1 1 d .
C8 C 0.6220(3) 0.2371(2) 0.6083(2) 0.0459(5) Uani 1 1 d .
H8A H 0.6708 0.2147 0.5416 0.055 Uiso 1 1 calc R
C9 C 0.6468(3) 0.1444(2) 0.6854(2) 0.0511(6) Uani 1 1 d .
H9A H 0.7126 0.0609 0.6718 0.061 Uiso 1 1 calc R
C10 C 0.5742(3) 0.1754(2) 0.7827(2) 0.0495(6) Uani 1 1 d .
H10A H 0.5906 0.1140 0.8371 0.059 Uiso 1 1 calc R
C11 C 0.4767(3) 0.2980(2) 0.79938(19) 0.0416(5) Uani 1 1 d .
H11A H 0.4235 0.3211 0.8648 0.050 Uiso 1 1 calc R
C12 C 0.4590(2) 0.38605(19) 0.71783(16) 0.0327(4) Uani 1 1 d .
C13 C 0.3791(2) 0.59424(19) 0.79867(14) 0.0295(3) Uani 1 1 d .
C14 C 0.3091(2) 0.7759(2) 0.88514(17) 0.0356(4) Uani 1 1 d .
C15 C 0.5143(2) 0.6279(2) 0.89880(15) 0.0317(4) Uani 1 1 d .
C16 C 0.2228(2) 0.9699(2) 0.97847(19) 0.0388(5) Uani 1 1 d .
C17 C 0.1314(2) 0.9912(2) 1.0693(2) 0.0440(5) Uani 1 1 d .
H17A H 0.0673 0.9457 1.0860 0.053 Uiso 1 1 calc R
C18 C 0.1344(3) 1.0807(3) 1.1365(2) 0.0485(6) Uani 1 1 d .
H18A H 0.0715 1.0974 1.1988 0.058 Uiso 1 1 calc R
C19 C 0.2309(3) 1.1452(2) 1.1108(2) 0.0471(6) Uani 1 1 d .
H19A H 0.2332 1.2063 1.1559 0.056 Uiso 1 1 calc R
C20 C 0.3233(3) 1.1207(2) 1.0200(2) 0.0468(5) Uani 1 1 d .
H20A H 0.3900 1.1635 1.0042 0.056 Uiso 1 1 calc R
C21 C 0.3189(3) 1.0336(3) 0.9518(2) 0.0447(5) Uani 1 1 d .
H21A H 0.3802 1.0182 0.8887 0.054 Uiso 1 1 calc R
C22 C 0.7554(2) 0.4943(2) 0.9039(2) 0.0399(5) Uani 1 1 d .
C23 C 0.7952(3) 0.4483(4) 0.8052(3) 0.0780(12) Uani 1 1 d U
H23A H 0.7371 0.4836 0.7549 0.094 Uiso 1 1 calc R
C24 C 0.9225(4) 0.3491(5) 0.7817(4) 0.0897(13) Uani 1 1 d U
H24A H 0.9509 0.3163 0.7148 0.108 Uiso 1 1 calc R
C25 C 1.0081(4) 0.2980(4) 0.8553(4) 0.0822(10) Uani 1 1 d U
H25A H 1.0937 0.2297 0.8392 0.099 Uiso 1 1 calc R
C26 C 0.9678(4) 0.3467(5) 0.9499(3) 0.0952(14) Uani 1 1 d U
H26A H 1.0265 0.3126 1.0000 0.114 Uiso 1 1 calc R
C27 C 0.8411(3) 0.4466(4) 0.9754(3) 0.0738(11) Uani 1 1 d U
H27A H 0.8150 0.4808 1.0418 0.089 Uiso 1 1 calc R
Cl2 Cl 0.72938(18) 0.8095(2) 0.37174(14) 0.1337(6) Uani 1 1 d .
Cl1 Cl 0.8795(2) 0.9766(2) 0.4159(2) 0.1590(8) Uani 1 1 d .
C28 C 0.7171(6) 0.9489(8) 0.4148(6) 0.134(3) Uani 1 1 d .
H28A H 0.6656 0.9572 0.4853 0.161 Uiso 1 1 calc R
H28B H 0.6603 1.0180 0.3730 0.161 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'
S S 0.1206 0.1480
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Cl Cl 0.1408 0.1896
'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 N3 88.12(8) 2_666 2_666
N1 Fe1 N3 91.88(8) . 2_666
N1 Fe1 N3 91.88(8) 2_666 .
N1 Fe1 N3 88.12(8) . .
N3 Fe1 N3 180.00(11) 2_666 .
N1 Fe1 N2 91.74(8) 2_666 .
N1 Fe1 N2 88.26(8) . .
N3 Fe1 N2 96.47(7) 2_666 .
N3 Fe1 N2 83.53(7) . .
N1 Fe1 N2 88.26(8) 2_666 2_666
N1 Fe1 N2 91.74(8) . 2_666
N3 Fe1 N2 83.54(7) 2_666 2_666
N3 Fe1 N2 96.46(7) . 2_666
N2 Fe1 N2 179.999(1) . 2_666
C14 O1 C16 119.14(17) . .
C15 O2 C22 123.07(17) . .
C1 N1 Fe1 174.1(2) . .
C7 N2 C3 117.3(2) . .
C7 N2 Fe1 122.32(14) . .
C3 N2 Fe1 120.31(18) . .
C12 N3 C8 117.2(2) . .
C12 N3 Fe1 121.62(14) . .
C8 N3 Fe1 121.10(16) . .
C13 N4 C12 119.22(16) . .
C13 N4 C7 121.28(16) . .
C12 N4 C7 119.29(16) . .
C13 N5 C14 112.55(17) . .
C15 N6 C13 113.32(17) . .
C14 N7 C15 111.77(17) . .
N1 C1 S1 178.0(2) . .
N2 C3 C4 123.0(3) . .
N2 C3 H3A 118.5 . .
C4 C3 H3A 118.5 . .
C3 C4 C5 118.6(2) . .
C3 C4 H4A 120.7 . .
C5 C4 H4A 120.7 . .
C4 C5 C6 119.7(3) . .
C4 C5 H5A 120.2 . .
C6 C5 H5A 120.2 . .
C7 C6 C5 117.8(3) . .
C7 C6 H6A 121.1 . .
C5 C6 H6A 121.1 . .
N2 C7 C6 123.4(2) . .
N2 C7 N4 116.02(18) . .
C6 C7 N4 120.5(2) . .
N3 C8 C9 123.0(2) . .
N3 C8 H8A 118.5 . .
C9 C8 H8A 118.5 . .
C10 C9 C8 119.0(2) . .
C10 C9 H9A 120.5 . .
C8 C9 H9A 120.5 . .
C9 C10 C11 118.8(2) . .
C9 C10 H10A 120.6 . .
C11 C10 H10A 120.6 . .
C10 C11 C12 118.6(2) . .
C10 C11 H11A 120.7 . .
C12 C11 H11A 120.7 . .
N3 C12 C11 123.3(2) . .
N3 C12 N4 117.42(18) . .
C11 C12 N4 119.32(19) . .
N5 C13 N6 126.14(18) . .
N5 C13 N4 118.33(17) . .
N6 C13 N4 115.53(17) . .
N7 C14 N5 128.01(19) . .
N7 C14 O1 119.15(19) . .
N5 C14 O1 112.84(18) . .
N6 C15 N7 127.85(18) . .
N6 C15 O2 119.90(18) . .
N7 C15 O2 112.25(17) . .
C17 C16 C21 122.1(2) . .
C17 C16 O1 117.7(2) . .
C21 C16 O1 119.9(2) . .
C16 C17 C18 119.1(2) . .
C16 C17 H17A 120.4 . .
C18 C17 H17A 120.4 . .
C19 C18 C17 119.4(2) . .
C19 C18 H18A 120.3 . .
C17 C18 H18A 120.3 . .
C20 C19 C18 120.5(2) . .
C20 C19 H19A 119.7 . .
C18 C19 H19A 119.7 . .
C19 C20 C21 120.4(2) . .
C19 C20 H20A 119.8 . .
C21 C20 H20A 119.8 . .
C16 C21 C20 118.4(2) . .
C16 C21 H21A 120.8 . .
C20 C21 H21A 120.8 . .
C27 C22 C23 120.7(3) . .
C27 C22 O2 113.7(3) . .
C23 C22 O2 125.3(2) . .
C22 C23 C24 118.6(3) . .
C22 C23 H23A 120.7 . .
C24 C23 H23A 120.7 . .
C25 C24 C23 120.7(4) . .
C25 C24 H24A 119.7 . .
C23 C24 H24A 119.7 . .
C26 C25 C24 119.3(3) . .
C26 C25 H25A 120.4 . .
C24 C25 H25A 120.4 . .
C25 C26 C27 121.2(3) . .
C25 C26 H26A 119.4 . .
C27 C26 H26A 119.4 . .
C22 C27 C26 119.4(4) . .
C22 C27 H27A 120.3 . .
C26 C27 H27A 120.3 . .
Cl2 C28 Cl1 116.5(4) . .
Cl2 C28 H28A 108.2 . .
Cl1 C28 H28A 108.2 . .
Cl2 C28 H28B 108.2 . .
Cl1 C28 H28B 108.2 . .
H28A C28 H28B 107.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.051(2) 2_666
Fe1 N1 2.051(2) .
Fe1 N3 2.1489(19) 2_666
Fe1 N3 2.1489(19) .
Fe1 N2 2.162(2) .
Fe1 N2 2.162(2) 2_666
S1 C1 1.624(2) .
O1 C14 1.337(3) .
O1 C16 1.402(3) .
O2 C15 1.349(2) .
O2 C22 1.389(3) .
N1 C1 1.151(3) .
N2 C7 1.332(3) .
N2 C3 1.350(3) .
N3 C12 1.328(3) .
N3 C8 1.343(3) .
N4 C13 1.371(2) .
N4 C12 1.427(3) .
N4 C7 1.429(2) .
N5 C13 1.328(3) .
N5 C14 1.329(3) .
N6 C15 1.306(3) .
N6 C13 1.337(2) .
N7 C14 1.322(3) .
N7 C15 1.330(3) .
C3 C4 1.369(4) .
C3 H3A 0.9400 .
C4 C5 1.371(5) .
C4 H4A 0.9400 .
C5 C6 1.386(4) .
C5 H5A 0.9400 .
C6 C7 1.379(3) .
C6 H6A 0.9400 .
C8 C9 1.372(4) .
C8 H8A 0.9400 .
C9 C10 1.372(4) .
C9 H9A 0.9400 .
C10 C11 1.378(3) .
C10 H10A 0.9400 .
C11 C12 1.381(3) .
C11 H11A 0.9400 .
C16 C17 1.368(4) .
C16 C21 1.375(4) .
C17 C18 1.386(4) .
C17 H17A 0.9400 .
C18 C19 1.385(4) .
C18 H18A 0.9400 .
C19 C20 1.372(4) .
C19 H19A 0.9400 .
C20 C21 1.382(3) .
C20 H20A 0.9400 .
C21 H21A 0.9400 .
C22 C27 1.354(4) .
C22 C23 1.378(4) .
C23 C24 1.384(4) .
C23 H23A 0.9400 .
C24 C25 1.379(6) .
C24 H24A 0.9400 .
C25 C26 1.339(7) .
C25 H25A 0.9400 .
C26 C27 1.387(5) .
C26 H26A 0.9400 .
C27 H27A 0.9400 .
Cl2 C28 1.631(8) .
Cl1 C28 1.792(7) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139160267
