#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/29/7022938.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_7022938
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                93.2930(10)
_cell_angle_beta                 102.2240(10)
_cell_angle_gamma                99.4470(10)
_cell_formula_units_Z            1
_cell_length_a                   8.4120(7)
_cell_length_b                   11.4159(9)
_cell_length_c                   15.757(2)
_cell_measurement_reflns_used    9542
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      33.58
_cell_measurement_theta_min      3.61
_cell_volume                     1452.1(2)
_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      190(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.966
_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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            20212
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         33.62
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    0.576
_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    1.696
_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         0.439
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         8576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0548
_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)+(0.1110P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1681
_reflns_number_gt                6978
_reflns_number_total             8576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50326g.txt
_cod_data_source_block           9acn4a190
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022938
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 0.02103(10) Uani 1 2 d S
S1 S 0.42228(6) 0.70457(5) 0.75367(3) 0.04177(14) Uani 1 1 d .
F1 F 0.51093(19) 0.70475(13) 0.95904(8) 0.0524(3) Uani 1 1 d .
F2 F 0.5245(3) 0.80219(16) 1.12051(10) 0.0728(5) Uani 1 1 d .
F3 F 0.7064(2) 0.72358(14) 1.26139(8) 0.0653(5) Uani 1 1 d .
F4 F 0.88291(19) 0.55123(14) 1.23968(9) 0.0577(4) Uani 1 1 d .
F5 F 0.87409(19) 0.45420(14) 1.07708(10) 0.0567(4) Uani 1 1 d .
F6 F 1.30225(16) 0.90206(12) 0.86513(8) 0.0464(3) Uani 1 1 d .
F7 F 1.42810(18) 1.01212(14) 0.73971(10) 0.0569(4) Uani 1 1 d .
F8 F 1.2214(2) 1.06954(15) 0.59771(10) 0.0657(4) Uani 1 1 d .
F9 F 0.8905(2) 1.01401(15) 0.57925(10) 0.0609(4) Uani 1 1 d .
F10 F 0.76468(16) 0.90423(12) 0.70422(9) 0.0481(3) Uani 1 1 d .
O1 O 0.67924(18) 0.51926(12) 0.93382(8) 0.0366(3) Uani 1 1 d .
O2 O 0.96929(18) 0.84820(11) 0.85245(8) 0.0344(3) Uani 1 1 d .
N1 N 0.47413(17) 0.58229(13) 0.60627(9) 0.0273(3) Uani 1 1 d .
N2 N 0.73572(17) 0.57725(12) 0.52003(8) 0.0235(3) Uani 1 1 d .
N3 N 0.58210(17) 0.36931(12) 0.56462(9) 0.0252(3) Uani 1 1 d .
N4 N 0.78153(16) 0.51186(11) 0.66133(8) 0.0227(2) Uani 1 1 d .
N5 N 0.72914(18) 0.51153(12) 0.80023(9) 0.0270(3) Uani 1 1 d .
N6 N 0.87842(17) 0.68210(12) 0.75495(9) 0.0260(3) Uani 1 1 d .
N7 N 0.82772(18) 0.68876(13) 0.89763(9) 0.0287(3) Uani 1 1 d .
C1 C 0.4513(2) 0.63339(15) 0.66715(11) 0.0274(3) Uani 1 1 d .
C2 C 0.7950(2) 0.62987(15) 0.45568(11) 0.0289(3) Uani 1 1 d .
H2A H 0.7208 0.6306 0.4012 0.035 Uiso 1 1 calc R
C3 C 0.9578(2) 0.68244(16) 0.46545(12) 0.0317(3) Uani 1 1 d .
H3A H 0.9939 0.7209 0.4192 0.038 Uiso 1 1 calc R
C4 C 1.0686(2) 0.67859(16) 0.54360(12) 0.0319(3) Uani 1 1 d .
H4A H 1.1816 0.7146 0.5519 0.038 Uiso 1 1 calc R
C5 C 1.0116(2) 0.62123(15) 0.60939(11) 0.0276(3) Uani 1 1 d .
H5A H 1.0852 0.6150 0.6630 0.033 Uiso 1 1 calc R
C6 C 0.84451(19) 0.57311(13) 0.59513(10) 0.0237(3) Uani 1 1 d .
C7 C 0.5186(2) 0.25364(15) 0.53556(12) 0.0302(3) Uani 1 1 d .
H7A H 0.4401 0.2360 0.4814 0.036 Uiso 1 1 calc R
C8 C 0.5633(3) 0.16061(15) 0.58155(13) 0.0360(4) Uani 1 1 d .
H8A H 0.5165 0.0804 0.5593 0.043 Uiso 1 1 calc R
C9 C 0.6772(3) 0.18546(16) 0.66041(13) 0.0354(4) Uani 1 1 d .
H9A H 0.7059 0.1227 0.6943 0.042 Uiso 1 1 calc R
C10 C 0.7487(2) 0.30230(15) 0.68927(12) 0.0300(3) Uani 1 1 d .
H10A H 0.8295 0.3216 0.7425 0.036 Uiso 1 1 calc R
C11 C 0.69963(19) 0.39121(13) 0.63858(10) 0.0244(3) Uani 1 1 d .
C12 C 0.79708(19) 0.56931(13) 0.74202(10) 0.0232(3) Uani 1 1 d .
C13 C 0.7497(2) 0.57796(15) 0.87446(11) 0.0276(3) Uani 1 1 d .
C14 C 0.8877(2) 0.73361(14) 0.83274(11) 0.0270(3) Uani 1 1 d .
C15 C 0.6939(2) 0.57893(16) 1.01472(11) 0.0312(3) Uani 1 1 d .
C16 C 0.6047(3) 0.66721(17) 1.02709(12) 0.0355(4) Uani 1 1 d .
C17 C 0.6098(3) 0.71620(18) 1.10938(13) 0.0416(4) Uani 1 1 d .
C18 C 0.7016(3) 0.67545(18) 1.18114(12) 0.0421(5) Uani 1 1 d .
C19 C 0.7901(3) 0.58750(19) 1.16991(12) 0.0399(4) Uani 1 1 d .
C20 C 0.7864(2) 0.53977(17) 1.08715(13) 0.0361(4) Uani 1 1 d .
C21 C 1.0315(2) 0.90001(15) 0.78597(12) 0.0332(4) Uani 1 1 d .
C22 C 1.1999(3) 0.92814(16) 0.79466(12) 0.0362(4) Uani 1 1 d .
C23 C 1.2649(3) 0.98516(18) 0.73107(14) 0.0417(4) Uani 1 1 d .
C24 C 1.1600(3) 1.01285(19) 0.65880(15) 0.0460(5) Uani 1 1 d .
C25 C 0.9920(3) 0.98538(18) 0.64968(14) 0.0438(5) Uani 1 1 d .
C26 C 0.9280(3) 0.92928(16) 0.71314(14) 0.0368(4) Uani 1 1 d .
N1S N 0.9392(5) 0.1541(3) 0.8604(2) 0.0892(9) Uani 1 1 d .
C1S C 0.8543(5) 0.0938(3) 0.8948(2) 0.0700(8) Uani 1 1 d .
C2S C 0.7468(5) 0.0146(4) 0.9366(2) 0.0918(12) Uani 1 1 d .
H2S1 H 0.6646 -0.0397 0.8919 0.138 Uiso 1 1 calc R
H2S2 H 0.6904 0.0620 0.9703 0.138 Uiso 1 1 calc R
H2S3 H 0.8132 -0.0319 0.9756 0.138 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(8) . 2_666
N1 Fe1 N2 87.93(6) . 2_666
N1 Fe1 N2 92.07(6) 2_666 2_666
N1 Fe1 N2 92.07(6) . .
N1 Fe1 N2 87.93(6) 2_666 .
N2 Fe1 N2 180.0 2_666 .
N1 Fe1 N3 91.72(6) . .
N1 Fe1 N3 88.28(6) 2_666 .
N2 Fe1 N3 93.81(5) 2_666 .
N2 Fe1 N3 86.19(5) . .
N1 Fe1 N3 88.28(6) . 2_666
N1 Fe1 N3 91.72(6) 2_666 2_666
N2 Fe1 N3 86.19(5) 2_666 2_666
N2 Fe1 N3 93.81(5) . 2_666
N3 Fe1 N3 180.0 . 2_666
C13 O1 C15 118.26(14) . .
C14 O2 C21 115.61(13) . .
C1 N1 Fe1 176.32(14) . .
C6 N2 C2 117.27(14) . .
C6 N2 Fe1 122.02(10) . .
C2 N2 Fe1 120.58(11) . .
C11 N3 C7 117.33(14) . .
C11 N3 Fe1 122.00(10) . .
C7 N3 Fe1 120.67(12) . .
C12 N4 C11 122.15(13) . .
C12 N4 C6 120.55(13) . .
C11 N4 C6 117.28(12) . .
C13 N5 C12 112.64(14) . .
C14 N6 C12 113.52(14) . .
C13 N7 C14 110.53(14) . .
N1 C1 S1 178.95(16) . .
N2 C2 C3 122.97(15) . .
N2 C2 H2A 118.5 . .
C3 C2 H2A 118.5 . .
C2 C3 C4 119.16(15) . .
C2 C3 H3A 120.4 . .
C4 C3 H3A 120.4 . .
C5 C4 C3 118.81(15) . .
C5 C4 H4A 120.6 . .
C3 C4 H4A 120.6 . .
C4 C5 C6 118.45(15) . .
C4 C5 H5A 120.8 . .
C6 C5 H5A 120.8 . .
N2 C6 C5 123.27(14) . .
N2 C6 N4 116.70(13) . .
C5 C6 N4 120.00(14) . .
N3 C7 C8 122.52(17) . .
N3 C7 H7A 118.7 . .
C8 C7 H7A 118.7 . .
C7 C8 C9 119.15(16) . .
C7 C8 H8A 120.4 . .
C9 C8 H8A 120.4 . .
C10 C9 C8 119.20(16) . .
C10 C9 H9A 120.4 . .
C8 C9 H9A 120.4 . .
C9 C10 C11 118.34(17) . .
C9 C10 H10A 120.8 . .
C11 C10 H10A 120.8 . .
N3 C11 C10 123.24(15) . .
N3 C11 N4 116.42(13) . .
C10 C11 N4 120.24(15) . .
N5 C12 N6 125.23(15) . .
N5 C12 N4 118.81(14) . .
N6 C12 N4 115.95(13) . .
N7 C13 N5 129.43(15) . .
N7 C13 O1 117.86(15) . .
N5 C13 O1 112.70(14) . .
N6 C14 N7 128.63(15) . .
N6 C14 O2 117.96(14) . .
N7 C14 O2 113.41(14) . .
C20 C15 C16 118.47(17) . .
C20 C15 O1 118.73(17) . .
C16 C15 O1 122.38(16) . .
F1 C16 C17 119.15(18) . .
F1 C16 C15 120.07(17) . .
C17 C16 C15 120.77(17) . .
F2 C17 C16 120.28(18) . .
F2 C17 C18 119.62(19) . .
C16 C17 C18 120.10(19) . .
F3 C18 C19 120.30(19) . .
F3 C18 C17 119.9(2) . .
C19 C18 C17 119.77(18) . .
F4 C19 C18 119.37(19) . .
F4 C19 C20 120.7(2) . .
C18 C19 C20 119.93(17) . .
F5 C20 C19 119.32(18) . .
F5 C20 C15 119.74(19) . .
C19 C20 C15 120.94(18) . .
C22 C21 C26 119.26(17) . .
C22 C21 O2 119.42(18) . .
C26 C21 O2 121.24(17) . .
F6 C22 C21 120.23(17) . .
F6 C22 C23 119.34(19) . .
C21 C22 C23 120.43(19) . .
F7 C23 C24 120.26(19) . .
F7 C23 C22 120.2(2) . .
C24 C23 C22 119.5(2) . .
F8 C24 C25 119.5(2) . .
F8 C24 C23 120.0(2) . .
C25 C24 C23 120.46(19) . .
F9 C25 C24 120.02(19) . .
F9 C25 C26 120.1(2) . .
C24 C25 C26 119.8(2) . .
F10 C26 C25 119.4(2) . .
F10 C26 C21 120.09(17) . .
C25 C26 C21 120.50(19) . .
N1S C1S C2S 178.4(4) . .
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 1.9428(15) .
Fe1 N1 1.9428(15) 2_666
Fe1 N2 1.9845(14) 2_666
Fe1 N2 1.9845(14) .
Fe1 N3 1.9887(14) .
Fe1 N3 1.9887(14) 2_666
S1 C1 1.6301(17) .
F1 C16 1.327(2) .
F2 C17 1.332(2) .
F3 C18 1.339(2) .
F4 C19 1.336(2) .
F5 C20 1.338(2) .
F6 C22 1.334(2) .
F7 C23 1.333(2) .
F8 C24 1.336(2) .
F9 C25 1.341(3) .
F10 C26 1.332(2) .
O1 C13 1.3606(18) .
O1 C15 1.382(2) .
O2 C14 1.3590(19) .
O2 C21 1.387(2) .
N1 C1 1.161(2) .
N2 C6 1.342(2) .
N2 C2 1.3503(19) .
N3 C11 1.340(2) .
N3 C7 1.354(2) .
N4 C12 1.367(2) .
N4 C11 1.4239(19) .
N4 C6 1.4332(18) .
N5 C13 1.320(2) .
N5 C12 1.3306(19) .
N6 C14 1.310(2) .
N6 C12 1.338(2) .
N7 C13 1.318(2) .
N7 C14 1.325(2) .
C2 C3 1.375(2) .
C2 H2A 0.9500 .
C3 C4 1.386(3) .
C3 H3A 0.9500 .
C4 C5 1.385(2) .
C4 H4A 0.9500 .
C5 C6 1.388(2) .
C5 H5A 0.9500 .
C7 C8 1.378(3) .
C7 H7A 0.9500 .
C8 C9 1.381(3) .
C8 H8A 0.9500 .
C9 C10 1.378(3) .
C9 H9A 0.9500 .
C10 C11 1.389(2) .
C10 H10A 0.9500 .
C15 C20 1.380(3) .
C15 C16 1.380(3) .
C16 C17 1.371(3) .
C17 C18 1.378(3) .
C18 C19 1.369(3) .
C19 C20 1.376(3) .
C21 C22 1.375(3) .
C21 C26 1.380(3) .
C22 C23 1.384(3) .
C23 C24 1.372(3) .
C24 C25 1.371(3) .
C25 C26 1.374(3) .
N1S C1S 1.151(5) .
C1S C2S 1.456(6) .
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
