#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/64/7026488.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_7026488
loop_
_publ_author_name
'Shih, Che-Hsiu'
'Sheu, Chou-Fu'
'Kato, Kenichi'
'Sugimoto, Kunihisa'
'Kim, Jungeun'
'Wang, Yu'
'Takata, Masaki'
_publ_section_title
;
 The photo-induced commensurate modulated structure in site-selective spin
 crossover complex trans-[Fe(abpt)(2)(NCS)(2)].
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9794
_journal_page_last               9800
_journal_paper_doi               10.1039/c0dt00470g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C26 H20 Fe N14 S2'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_chemical_melting_point          ?
_chemical_name_common            Fe(abpt)2(NCS)2
_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                 91.0992(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2889(6)
_cell_length_b                   17.4278(6)
_cell_length_c                   9.6949(7)
_cell_measurement_reflns_used    17412
_cell_measurement_temperature    25(2)
_cell_measurement_theta_max      18.2
_cell_measurement_theta_min      1.2
_cell_volume                     2751.7(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      25(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4959
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            47928
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Multi-scan (2001 Higashi)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         13283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0417
_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)+(0.0642P)²+1.1675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                11427
_reflns_number_total             13283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00470g.txt
_cod_data_source_block           gs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not
given.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7026488
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 0.0000 0.5000 0.5000 0.01134(5) Uani 1 2 d S
S1 S 0.07590(2) 0.738079(17) 0.70661(3) 0.02078(6) Uani 1 1 d .
N1 N -0.09786(6) 0.53594(5) 0.38185(11) 0.01644(15) Uani 1 1 d .
N2 N 0.05624(6) 0.52724(5) 0.32412(10) 0.01529(15) Uani 1 1 d .
N3 N 0.02190(6) 0.60425(6) 0.57066(10) 0.01711(15) Uani 1 1 d .
N4 N 0.13459(6) 0.52667(5) 0.27660(10) 0.01578(15) Uani 1 1 d .
N5 N 0.18755(6) 0.60010(6) -0.06035(10) 0.01846(16) Uani 1 1 d .
N6 N 0.05200(6) 0.57684(5) 0.11772(10) 0.01462(14) Uani 1 1 d .
N7 N 0.02036(6) 0.61472(6) -0.00082(10) 0.01743(16) Uani 1 1 d .
H1N H 0.0574(14) 0.6104(13) -0.055(2) 0.029(5) Uiso 1 1 d .
H2N H 0.0210(12) 0.6631(12) 0.026(2) 0.023(4) Uiso 1 1 d .
C1 C -0.17704(7) 0.53273(7) 0.41695(14) 0.0205(2) Uani 1 1 d .
H1A H -0.1900 0.5151 0.5044 0.025 Uiso 1 1 calc R
C2 C -0.24043(7) 0.55480(7) 0.32741(16) 0.0234(2) Uani 1 1 d .
H2A H -0.2947 0.5515 0.3548 0.028 Uiso 1 1 calc R
C3 C -0.22212(7) 0.58166(7) 0.19728(16) 0.0238(2) Uani 1 1 d .
H3A H -0.2638 0.5973 0.1367 0.029 Uiso 1 1 calc R
C4 C -0.14022(7) 0.58485(7) 0.15840(14) 0.0206(2) Uani 1 1 d .
H4A H -0.1261 0.6023 0.0714 0.025 Uiso 1 1 calc R
C5 C -0.08043(6) 0.56137(6) 0.25301(12) 0.01617(17) Uani 1 1 d .
C6 C 0.00708(6) 0.55689(6) 0.22802(11) 0.01484(16) Uani 1 1 d .
C7 C 0.13108(6) 0.55741(6) 0.15155(11) 0.01487(16) Uani 1 1 d .
C8 C 0.20206(7) 0.56770(6) 0.06326(11) 0.01579(16) Uani 1 1 d .
C9 C 0.27957(7) 0.54434(6) 0.10971(12) 0.01724(17) Uani 1 1 d .
H9A H 0.2867 0.5203 0.1948 0.021 Uiso 1 1 calc R
C10 C 0.34570(7) 0.55797(7) 0.02522(12) 0.01899(18) Uani 1 1 d .
H10A H 0.3985 0.5436 0.0530 0.023 Uiso 1 1 calc R
C11 C 0.33197(8) 0.59340(7) -0.10155(13) 0.0214(2) Uani 1 1 d .
H11A H 0.3755 0.6041 -0.1592 0.026 Uiso 1 1 calc R
C12 C 0.25205(8) 0.61244(7) -0.14046(13) 0.0209(2) Uani 1 1 d .
H12A H 0.2430 0.6349 -0.2264 0.025 Uiso 1 1 calc R
C13 C 0.04512(7) 0.66020(6) 0.62564(12) 0.01729(17) Uani 1 1 d .
Fe2 Fe 0.5000 0.5000 0.5000 0.01258(5) Uani 1 2 d S
S2 S 0.440171(18) 0.386586(16) 0.95019(3) 0.01788(6) Uani 1 1 d .
N9 N 0.57047(5) 0.58988(5) 0.59594(10) 0.01470(14) Uani 1 1 d .
N11 N 0.64709(6) 0.59457(5) 0.65508(10) 0.01483(14) Uani 1 1 d .
N13 N 0.57182(6) 0.69114(5) 0.72789(10) 0.01514(14) Uani 1 1 d .
N8 N 0.41192(6) 0.59628(5) 0.52199(10) 0.01550(15) Uani 1 1 d .
N10 N 0.46938(6) 0.46187(6) 0.70016(10) 0.01754(16) Uani 1 1 d .
N12 N 0.70987(6) 0.74405(5) 0.89587(10) 0.01725(16) Uani 1 1 d .
N14 N 0.54376(7) 0.75575(6) 0.80130(11) 0.01963(17) Uani 1 1 d .
H4N H 0.5468(14) 0.7931(13) 0.739(2) 0.033(5) Uiso 1 1 d .
H3N H 0.5824(16) 0.7622(15) 0.873(3) 0.046(7) Uiso 1 1 d .
C19 C 0.52553(6) 0.64801(6) 0.64038(11) 0.01464(16) Uani 1 1 d .
C20 C 0.64754(6) 0.65656(6) 0.73402(11) 0.01440(15) Uani 1 1 d .
C21 C 0.72042(7) 0.68560(6) 0.80735(11) 0.01508(16) Uani 1 1 d .
C18 C 0.44019(6) 0.65807(6) 0.59242(11) 0.01568(16) Uani 1 1 d .
C26 C 0.45676(6) 0.43202(6) 0.80587(11) 0.01550(16) Uani 1 1 d .
C22 C 0.79727(7) 0.65474(6) 0.77769(12) 0.01717(17) Uani 1 1 d .
H22A H 0.8018 0.6121 0.7207 0.021 Uiso 1 1 calc R
C14 C 0.33528(7) 0.59830(7) 0.47012(12) 0.01783(18) Uani 1 1 d .
H14A H 0.3158 0.5560 0.4211 0.021 Uiso 1 1 calc R
C17 C 0.39258(7) 0.72313(6) 0.61294(14) 0.02000(19) Uani 1 1 d .
H17A H 0.4135 0.7651 0.6613 0.024 Uiso 1 1 calc R
C25 C 0.77752(8) 0.77481(7) 0.95301(12) 0.01897(18) Uani 1 1 d .
H25A H 0.7712 0.8146 1.0159 0.023 Uiso 1 1 calc R
C16 C 0.31260(7) 0.72389(7) 0.55916(15) 0.0218(2) Uani 1 1 d .
H16A H 0.2791 0.7664 0.5721 0.026 Uiso 1 1 calc R
C15 C 0.28342(7) 0.66086(7) 0.48618(13) 0.02027(19) Uani 1 1 d .
H15A H 0.2304 0.6604 0.4488 0.024 Uiso 1 1 calc R
C24 C 0.85664(8) 0.75107(7) 0.92416(13) 0.02013(19) Uani 1 1 d .
H24A H 0.9020 0.7759 0.9633 0.024 Uiso 1 1 calc R
C23 C 0.86650(7) 0.68929(7) 0.83521(12) 0.01968(19) Uani 1 1 d .
H23A H 0.9187 0.6715 0.8147 0.024 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 0.0000 0.0000 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0530 0.0610 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2090 0.4410 '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
N3 Fe1 N3 180.00(2) 3_566 .
N3 Fe1 N2 89.70(4) 3_566 3_566
N3 Fe1 N2 90.30(4) . 3_566
N3 Fe1 N2 90.30(4) 3_566 .
N3 Fe1 N2 89.70(4) . .
N2 Fe1 N2 180.0 3_566 .
N3 Fe1 N1 87.35(4) 3_566 .
N3 Fe1 N1 92.65(4) . .
N2 Fe1 N1 100.65(4) 3_566 .
N2 Fe1 N1 79.35(4) . .
N3 Fe1 N1 92.65(4) 3_566 3_566
N3 Fe1 N1 87.35(4) . 3_566
N2 Fe1 N1 79.35(4) 3_566 3_566
N2 Fe1 N1 100.65(4) . 3_566
N1 Fe1 N1 180.0 . 3_566
C1 N1 C5 117.72(10) . .
C1 N1 Fe1 126.05(9) . .
C5 N1 Fe1 116.12(7) . .
C6 N2 N4 108.82(9) . .
C6 N2 Fe1 114.26(7) . .
N4 N2 Fe1 136.85(7) . .
C13 N3 Fe1 168.66(9) . .
C7 N4 N2 106.35(9) . .
C12 N5 C8 117.39(10) . .
C6 N6 C7 105.57(9) . .
C6 N6 N7 124.63(9) . .
C7 N6 N7 129.66(9) . .
N6 N7 H1N 102.8(16) . .
N6 N7 H2N 101.6(13) . .
H1N N7 H2N 106.1(19) . .
N1 C1 C2 122.42(12) . .
N1 C1 H1A 118.8 . .
C2 C1 H1A 118.8 . .
C3 C2 C1 119.49(11) . .
C3 C2 H2A 120.3 . .
C1 C2 H2A 120.3 . .
C2 C3 C4 118.96(12) . .
C2 C3 H3A 120.5 . .
C4 C3 H3A 120.5 . .
C5 C4 C3 118.22(12) . .
C5 C4 H4A 120.9 . .
C3 C4 H4A 120.9 . .
N1 C5 C4 123.17(10) . .
N1 C5 C6 111.00(9) . .
C4 C5 C6 125.78(11) . .
N2 C6 N6 109.15(9) . .
N2 C6 C5 119.12(10) . .
N6 C6 C5 131.72(10) . .
N4 C7 N6 110.10(9) . .
N4 C7 C8 124.34(10) . .
N6 C7 C8 125.56(10) . .
N5 C8 C9 123.70(10) . .
N5 C8 C7 116.53(10) . .
C9 C8 C7 119.77(10) . .
C10 C9 C8 117.94(11) . .
C10 C9 H9A 121.0 . .
C8 C9 H9A 121.0 . .
C9 C10 C11 119.02(11) . .
C9 C10 H10A 120.5 . .
C11 C10 H10A 120.5 . .
C12 C11 C10 118.72(11) . .
C12 C11 H11A 120.6 . .
C10 C11 H11A 120.6 . .
N5 C12 C11 123.18(11) . .
N5 C12 H12A 118.4 . .
C11 C12 H12A 118.4 . .
N3 C13 S1 178.29(11) . .
N10 Fe2 N10 180.0 . 3_666
N10 Fe2 N9 91.99(4) . 3_666
N10 Fe2 N9 88.01(4) 3_666 3_666
N10 Fe2 N9 88.01(4) . .
N10 Fe2 N9 91.99(4) 3_666 .
N9 Fe2 N9 180.0 3_666 .
N10 Fe2 N8 89.15(4) . .
N10 Fe2 N8 90.85(4) 3_666 .
N9 Fe2 N8 104.61(3) 3_666 .
N9 Fe2 N8 75.39(3) . .
N10 Fe2 N8 90.85(4) . 3_666
N10 Fe2 N8 89.15(4) 3_666 3_666
N9 Fe2 N8 75.39(3) 3_666 3_666
N9 Fe2 N8 104.61(3) . 3_666
N8 Fe2 N8 180.000(1) . 3_666
C19 N9 N11 108.87(9) . .
C19 N9 Fe2 113.87(7) . .
N11 N9 Fe2 134.69(7) . .
C20 N11 N9 106.65(9) . .
C19 N13 C20 105.83(9) . .
C19 N13 N14 125.25(9) . .
C20 N13 N14 128.83(10) . .
C14 N8 C18 118.40(10) . .
C14 N8 Fe2 125.73(8) . .
C18 N8 Fe2 115.86(7) . .
C26 N10 Fe2 171.42(9) . .
C25 N12 C21 116.99(10) . .
N13 N14 H4N 102.6(14) . .
N13 N14 H3N 104.6(16) . .
H4N N14 H3N 112(2) . .
N9 C19 N13 108.88(9) . .
N9 C19 C18 120.90(10) . .
N13 C19 C18 130.21(9) . .
N11 C20 N13 109.76(9) . .
N11 C20 C21 123.98(9) . .
N13 C20 C21 126.11(9) . .
N12 C21 C22 123.28(10) . .
N12 C21 C20 117.37(10) . .
C22 C21 C20 119.26(9) . .
N8 C18 C17 122.45(10) . .
N8 C18 C19 112.11(9) . .
C17 C18 C19 125.43(10) . .
N10 C26 S2 177.38(10) . .
C23 C22 C21 118.37(10) . .
C23 C22 H22A 120.8 . .
C21 C22 H22A 120.8 . .
N8 C14 C15 122.92(11) . .
N8 C14 H14A 118.5 . .
C15 C14 H14A 118.5 . .
C18 C17 C16 118.31(11) . .
C18 C17 H17A 120.8 . .
C16 C17 H17A 120.8 . .
N12 C25 C24 123.97(11) . .
N12 C25 H25A 118.0 . .
C24 C25 H25A 118.0 . .
C15 C16 C17 119.49(11) . .
C15 C16 H16A 120.3 . .
C17 C16 H16A 120.3 . .
C16 C15 C14 118.41(11) . .
C16 C15 H15A 120.8 . .
C14 C15 H15A 120.8 . .
C25 C24 C23 118.35(11) . .
C25 C24 H24A 120.8 . .
C23 C24 H24A 120.8 . .
C22 C23 C24 118.88(11) . .
C22 C23 H23A 120.6 . .
C24 C23 H23A 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N3 1.9718(10) 3_566
Fe1 N3 1.9718(10) .
Fe1 N2 2.0079(10) 3_566
Fe1 N2 2.0079(10) .
Fe1 N1 2.0433(10) .
Fe1 N1 2.0433(10) 3_566
S1 C13 1.6416(12) .
N1 C1 1.3414(14) .
N1 C5 1.3605(15) .
N2 C6 1.3220(14) .
N2 N4 1.3652(13) .
N3 C13 1.1706(15) .
N4 C7 1.3257(14) .
N5 C12 1.3358(16) .
N5 C8 1.3416(15) .
N6 C6 1.3527(14) .
N6 C7 1.3658(13) .
N6 N7 1.4141(13) .
N7 H1N 0.81(2) .
N7 H2N 0.88(2) .
C1 C2 1.3905(18) .
C1 H1A 0.9300 .
C2 C3 1.383(2) .
C2 H2A 0.9300 .
C3 C4 1.3942(17) .
C3 H3A 0.9300 .
C4 C5 1.3868(16) .
C4 H4A 0.9300 .
C5 C6 1.4525(15) .
C7 C8 1.4627(15) .
C8 C9 1.3930(15) .
C9 C10 1.3862(16) .
C9 H9A 0.9300 .
C10 C11 1.3897(18) .
C10 H10A 0.9300 .
C11 C12 1.3886(18) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
Fe2 N10 2.1197(10) .
Fe2 N10 2.1197(10) 3_666
Fe2 N9 2.1437(9) 3_666
Fe2 N9 2.1437(9) .
Fe2 N8 2.2206(9) .
Fe2 N8 2.2206(9) 3_666
S2 C26 1.6346(11) .
N9 C19 1.3266(13) .
N9 N11 1.3658(13) .
N11 C20 1.3238(14) .
N13 C19 1.3523(14) .
N13 C20 1.3731(14) .
N13 N14 1.4127(13) .
N8 C14 1.3374(14) .
N8 C18 1.3514(15) .
N10 C26 1.1711(14) .
N12 C25 1.3361(15) .
N12 C21 1.3452(14) .
N14 H4N 0.89(2) .
N14 H3N 0.94(3) .
C19 C18 1.4677(15) .
C20 C21 1.4624(15) .
C21 C22 1.3974(15) .
C18 C17 1.3901(15) .
C22 C23 1.3861(16) .
C22 H22A 0.9300 .
C14 C15 1.3898(16) .
C14 H14A 0.9300 .
C17 C16 1.3939(17) .
C17 H17A 0.9300 .
C25 C24 1.3871(18) .
C25 H25A 0.9300 .
C16 C15 1.3858(19) .
C16 H16A 0.9300 .
C15 H15A 0.9300 .
C24 C23 1.3908(17) .
C24 H24A 0.9300 .
C23 H23A 0.9300 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139162188
