#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/52/7055286.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_7055286
loop_
_publ_author_name
'Mason, Helen E.'
'Li, Wei'
'Carpenter, Michael A.'
'Hamilton, Michelle L.'
'Howard, Judith A. K.'
'Sparkes, Hazel A.'
_publ_section_title
;
 Structural and spectroscopic characterisation of the spin crossover in
 [Fe(abpt)2(NCS)2] polymorph A
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              2466
_journal_paper_doi               10.1039/C5NJ02359A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C26 H20 Fe N14 S2'
_chemical_formula_sum            'C26 H20 Fe N14 S2'
_chemical_formula_weight         648.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-11-29
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_audit_update_record
;
2015-09-03 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.114(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3636(8)
_cell_length_b                   9.9597(10)
_cell_length_c                   16.1984(16)
_cell_measurement_reflns_used    4658
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.40
_cell_volume                     1347.3(2)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9018
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.40
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (G. Sheldrick, 1998)'
_exptl_crystal_colour            reddish
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0328
_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)+(0.0364P)²+0.6277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                2672
_reflns_number_total             3333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj02359a2.cif
_cod_data_source_block           120k
_cod_depositor_comments
'Adding full bibliography for 7055281--7055291.cif.'
_cod_database_code               7055286
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H6A(0.024) H6B(0.024) H2(0.022) H3(0.024) H4(0.026) H5(0.023)
 H10(0.025) H11(0.023) H12(0.024) H13(0.023)
 Fixed X: Fe1(0.5) H2(0.7984) H3(1.0404) H4(1.103) H5(0.9099) H10(0.3617)
 H11(0.1134) H12(-0.011) H13(0.1264)
 Fixed Y: Fe1(0.5) H2(0.4435) H3(0.5486) H4(0.7524) H5(0.853) H10(1.2763)
 H11(1.2408) H12(1.0303) H13(0.859)
 Fixed Z: Fe1(0.5) H2(0.4003) H3(0.3795) H4(0.4462) H5(0.5272) H10(0.6919)
 H11(0.745) H12(0.7268) H13(0.6595)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -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 0.5000 0.5000 0.5000 0.01286(10) Uani 1 2 d S
S1 S 0.26494(6) 0.71393(5) 0.26115(3) 0.02302(12) Uani 1 1 d .
N1 N 0.40049(17) 0.57052(15) 0.39710(9) 0.0164(3) Uani 1 1 d .
N2 N 0.71023(17) 0.58179(14) 0.47318(9) 0.0157(3) Uani 1 1 d .
N3 N 0.47670(17) 0.67828(15) 0.54840(9) 0.0157(3) Uani 1 1 d .
N4 N 0.35556(17) 0.74960(14) 0.58013(9) 0.0160(3) Uani 1 1 d .
N5 N 0.57105(17) 0.87656(14) 0.58014(9) 0.0162(3) Uani 1 1 d .
N6 N 0.68357(19) 0.98260(16) 0.59352(11) 0.0202(3) Uani 1 1 d .
H6A H 0.738(3) 0.965(2) 0.6436(14) 0.024 Uiso 1 1 d .
H6B H 0.626(3) 1.056(2) 0.6054(13) 0.024 Uiso 1 1 d .
N7 N 0.39279(18) 1.09518(14) 0.64631(10) 0.0186(3) Uani 1 1 d .
C1 C 0.3435(2) 0.62907(17) 0.34086(11) 0.0161(3) Uani 1 1 d .
C2 C 0.8207(2) 0.52747(17) 0.42618(11) 0.0179(4) Uani 1 1 d .
H2 H 0.7984 0.4435 0.4003 0.022 Uiso 1 1 calc R
C3 C 0.9660(2) 0.58925(19) 0.41403(12) 0.0203(4) Uani 1 1 d .
H3 H 1.0404 0.5486 0.3795 0.024 Uiso 1 1 calc R
C4 C 1.0024(2) 0.71050(19) 0.45243(12) 0.0214(4) Uani 1 1 d .
H4 H 1.1030 0.7524 0.4462 0.026 Uiso 1 1 calc R
C5 C 0.8888(2) 0.76967(18) 0.50023(11) 0.0191(4) Uani 1 1 d .
H5 H 0.9099 0.8530 0.5272 0.023 Uiso 1 1 calc R
C6 C 0.7439(2) 0.70416(17) 0.50763(11) 0.0162(3) Uani 1 1 d .
C7 C 0.6056(2) 0.75513(17) 0.54741(11) 0.0161(4) Uani 1 1 d .
C8 C 0.4141(2) 0.86885(17) 0.59974(11) 0.0162(3) Uani 1 1 d .
C9 C 0.3226(2) 0.97441(17) 0.63898(11) 0.0168(4) Uani 1 1 d .
C10 C 0.3135(2) 1.19036(18) 0.68539(11) 0.0206(4) Uani 1 1 d .
H10 H 0.3617 1.2763 0.6919 0.025 Uiso 1 1 calc R
C11 C 0.1647(2) 1.17046(18) 0.71697(11) 0.0193(4) Uani 1 1 d .
H11 H 0.1134 1.2408 0.7450 0.023 Uiso 1 1 calc R
C12 C 0.0920(2) 1.04621(19) 0.70691(11) 0.0199(4) Uani 1 1 d .
H12 H -0.0110 1.0303 0.7268 0.024 Uiso 1 1 calc R
C13 C 0.1726(2) 0.94552(18) 0.66723(11) 0.0190(4) Uani 1 1 d .
H13 H 0.1264 0.8590 0.6595 0.023 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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
N1 Fe1 N1 179.999(1) . 3_666
N1 Fe1 N2 89.60(6) . 3_666
N1 Fe1 N2 89.60(6) 3_666 .
N1 Fe1 N2 90.40(6) 3_666 3_666
N1 Fe1 N2 90.40(6) . .
N1 Fe1 N3 91.80(6) 3_666 .
N1 Fe1 N3 88.20(6) . .
N1 Fe1 N3 88.19(6) 3_666 3_666
N1 Fe1 N3 91.81(6) . 3_666
N2 Fe1 N2 180.0 3_666 .
N3 Fe1 N2 79.96(6) . .
N3 Fe1 N2 100.04(6) 3_666 .
N3 Fe1 N2 100.04(6) . 3_666
N3 Fe1 N2 79.96(6) 3_666 3_666
N3 Fe1 N3 180.0 . 3_666
C1 N1 Fe1 170.90(14) . .
C2 N2 Fe1 126.68(12) . .
C2 N2 C6 117.33(15) . .
C6 N2 Fe1 115.98(11) . .
N4 N3 Fe1 135.89(11) . .
C7 N3 Fe1 114.94(12) . .
C7 N3 N4 109.06(14) . .
C8 N4 N3 106.69(14) . .
C7 N5 N6 124.57(15) . .
C7 N5 C8 105.52(14) . .
C8 N5 N6 129.83(15) . .
N5 N6 H6A 106.4(14) . .
N5 N6 H6B 106.3(14) . .
H6A N6 H6B 102.4(19) . .
C10 N7 C9 116.88(16) . .
N1 C1 S1 179.10(17) . .
N2 C2 H2 118.7 . .
N2 C2 C3 122.52(17) . .
C3 C2 H2 118.7 . .
C2 C3 H3 120.1 . .
C4 C3 C2 119.76(17) . .
C4 C3 H3 120.1 . .
C3 C4 H4 120.6 . .
C3 C4 C5 118.72(17) . .
C5 C4 H4 120.6 . .
C4 C5 H5 120.8 . .
C6 C5 C4 118.41(17) . .
C6 C5 H5 120.8 . .
N2 C6 C5 123.15(16) . .
N2 C6 C7 110.11(15) . .
C5 C6 C7 126.66(16) . .
N3 C7 N5 108.65(15) . .
N3 C7 C6 118.31(15) . .
N5 C7 C6 132.75(16) . .
N4 C8 N5 110.07(15) . .
N4 C8 C9 123.76(16) . .
N5 C8 C9 126.15(16) . .
N7 C9 C8 116.47(16) . .
N7 C9 C13 123.75(17) . .
C13 C9 C8 119.77(16) . .
N7 C10 H10 118.2 . .
N7 C10 C11 123.55(17) . .
C11 C10 H10 118.2 . .
C10 C11 H11 120.6 . .
C12 C11 C10 118.80(17) . .
C12 C11 H11 120.6 . .
C11 C12 H12 120.7 . .
C11 C12 C13 118.70(18) . .
C13 C12 H12 120.7 . .
C9 C13 H13 120.9 . .
C12 C13 C9 118.28(17) . .
C12 C13 H13 120.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.9529(15) 3_666
Fe1 N1 1.9528(15) .
Fe1 N2 2.0067(15) 3_666
Fe1 N2 2.0067(15) .
Fe1 N3 1.9550(15) 3_666
Fe1 N3 1.9550(15) .
S1 C1 1.6496(19) .
N1 C1 1.162(2) .
N2 C2 1.343(2) .
N2 C6 1.363(2) .
N3 N4 1.361(2) .
N3 C7 1.323(2) .
N4 C8 1.317(2) .
N5 N6 1.423(2) .
N5 C7 1.358(2) .
N5 C8 1.369(2) .
N6 H6A 0.93(2) .
N6 H6B 0.91(2) .
N7 C9 1.341(2) .
N7 C10 1.336(2) .
C2 H2 0.9500 .
C2 C3 1.386(3) .
C3 H3 0.9500 .
C3 C4 1.385(3) .
C4 H4 0.9500 .
C4 C5 1.389(3) .
C5 H5 0.9500 .
C5 C6 1.388(2) .
C6 C7 1.446(2) .
C8 C9 1.465(2) .
C9 C13 1.389(3) .
C10 H10 0.9500 .
C10 C11 1.385(3) .
C11 H11 0.9500 .
C11 C12 1.384(3) .
C12 H12 0.9500 .
C12 C13 1.386(3) .
C13 H13 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H6A S1 0.93(2) 2.61(2) 3.3862(18) 142.1(18) 4_676
N6 H6B N7 0.91(2) 2.13(2) 2.851(2) 136.1(19) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139177290
