#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:14:00 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268895 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/08/7060828.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_7060828
loop_
_publ_author_name
'Mason, Helen E.'
'Musselle-Sexton, Jake R. C.'
'Howard, Judith A. K.'
'Probert, Michael R.'
'Sparkes, Hazel A.'
_publ_section_title
;
 Structural studies into the spin crossover behaviour of Fe(abpt)2(NCS)2
 polymorphs B and D
;
_journal_issue                   31
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14014
_journal_page_last               14023
_journal_paper_doi               10.1039/D1NJ02607K
_journal_volume                  45
_journal_year                    2021
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-06-22
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2021-05-27 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.5225(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.47261(8)
_cell_length_b                   9.58685(8)
_cell_length_c                   12.72647(10)
_cell_measurement_reflns_used    44404
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      53.0092
_cell_measurement_theta_min      2.6374
_cell_volume                     1376.197(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 16.1511
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_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_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            44396
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.363
_diffrn_reflns_theta_min         2.643
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0233P)²+0.8636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0554
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2727
_reflns_number_total             2806
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02607k2.cif
_cod_data_source_block           B_100k
_cod_depositor_comments
'Adding full bibliography for 7060820--7060846.cif.'
_cod_original_cell_volume        1376.197(18)
_cod_database_code               7060828
_shelxl_version_number           2013-4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.785
_shelx_estimated_absorpt_t_min   0.680
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.5000 0.5000 0.01127(7) Uani 1 2 d S T P . .
S1 S 0.47512(3) 0.70867(3) 0.14386(2) 0.01501(8) Uani 1 1 d . . . . .
N1 N 0.50940(9) 0.58737(12) 0.34781(9) 0.0168(2) Uani 1 1 d . . . . .
N2 N 0.53916(9) 0.70913(11) 0.57225(8) 0.0133(2) Uani 1 1 d . . . . .
N3 N 0.32925(9) 0.60077(11) 0.48484(8) 0.0129(2) Uani 1 1 d . . . . .
N4 N 0.21561(9) 0.57012(11) 0.43349(8) 0.0137(2) Uani 1 1 d . . . . .
N5 N 0.22415(9) 0.79015(11) 0.48577(8) 0.0118(2) Uani 1 1 d . . . . .
N6 N 0.19202(9) 0.92628(11) 0.51314(9) 0.0153(2) Uani 1 1 d . . . . .
H6A H 0.1409(15) 0.9145(17) 0.5566(13) 0.018 Uiso 1 1 d R . . . .
H6B H 0.1542(15) 0.9657(17) 0.4539(14) 0.018 Uiso 1 1 d R . . . .
N7 N -0.00593(9) 0.82966(11) 0.35253(8) 0.0150(2) Uani 1 1 d . . . . .
C1 C 0.49476(10) 0.63748(13) 0.26321(10) 0.0129(2) Uani 1 1 d . . . . .
C2 C 0.64661(11) 0.75432(14) 0.61879(10) 0.0158(2) Uani 1 1 d . . . . .
H2 H 0.7128 0.6944 0.6200 0.019 Uiso 1 1 calc R . . . .
C3 C 0.66512(11) 0.88550(14) 0.66542(10) 0.0173(3) Uani 1 1 d . . . . .
H3 H 0.7424 0.9144 0.6982 0.021 Uiso 1 1 calc R . . . .
C4 C 0.56902(12) 0.97321(14) 0.66325(10) 0.0176(3) Uani 1 1 d . . . . .
H4 H 0.5795 1.0630 0.6952 0.021 Uiso 1 1 calc R . . . .
C5 C 0.45662(11) 0.92878(14) 0.61384(10) 0.0155(2) Uani 1 1 d . . . . .
H5 H 0.3895 0.9878 0.6105 0.019 Uiso 1 1 calc R . . . .
C6 C 0.44548(10) 0.79613(13) 0.56977(9) 0.0123(2) Uani 1 1 d . . . . .
C7 C 0.33346(10) 0.73254(13) 0.51565(9) 0.0120(2) Uani 1 1 d . . . . .
C8 C 0.15370(10) 0.68520(13) 0.43491(9) 0.0123(2) Uani 1 1 d . . . . .
C9 C 0.02705(10) 0.70170(13) 0.38874(9) 0.0122(2) Uani 1 1 d . . . . .
C10 C -0.12130(11) 0.84821(14) 0.31295(10) 0.0174(3) Uani 1 1 d . . . . .
H10 H -0.1462 0.9373 0.2847 0.021 Uiso 1 1 calc R . . . .
C11 C -0.20642(11) 0.74533(15) 0.31067(10) 0.0185(3) Uani 1 1 d . . . . .
H11 H -0.2877 0.7647 0.2844 0.022 Uiso 1 1 calc R . . . .
C12 C -0.17013(11) 0.61350(15) 0.34760(10) 0.0190(3) Uani 1 1 d . . . . .
H12 H -0.2263 0.5406 0.3472 0.023 Uiso 1 1 calc R . . . .
C13 C -0.05056(11) 0.58955(13) 0.38517(10) 0.0159(2) Uani 1 1 d . . . . .
H13 H -0.0225 0.4992 0.4078 0.019 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'
Fe Fe 0.3463 0.8444 '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'
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
_geom_angle_publ_flag
N1 Fe1 N1 180.0 . 3_666 ?
N1 Fe1 N2 91.06(4) . 3_666 ?
N1 Fe1 N2 88.94(4) 3_666 3_666 ?
N1 Fe1 N2 88.94(4) . . ?
N1 Fe1 N2 91.06(4) 3_666 . ?
N1 Fe1 N3 86.48(4) . . ?
N1 Fe1 N3 93.52(4) . 3_666 ?
N1 Fe1 N3 86.48(4) 3_666 3_666 ?
N1 Fe1 N3 93.52(4) 3_666 . ?
N2 Fe1 N2 180.0 . 3_666 ?
N3 Fe1 N2 75.20(4) 3_666 3_666 ?
N3 Fe1 N2 104.80(4) 3_666 . ?
N3 Fe1 N2 104.80(4) . 3_666 ?
N3 Fe1 N2 75.20(4) . . ?
N3 Fe1 N3 180.0 . 3_666 ?
C1 N1 Fe1 168.88(10) . . ?
C2 N2 Fe1 125.22(9) . . ?
C2 N2 C6 118.24(11) . . ?
C6 N2 Fe1 116.54(8) . . ?
N4 N3 Fe1 135.25(8) . . ?
C7 N3 Fe1 114.69(8) . . ?
C7 N3 N4 108.94(10) . . ?
C8 N4 N3 106.33(10) . . ?
C7 N5 N6 125.00(10) . . ?
C7 N5 C8 105.50(10) . . ?
C8 N5 N6 129.22(10) . . ?
N5 N6 H6A 105.6(11) . . ?
N5 N6 H6B 107.1(11) . . ?
H6A N6 H6B 108.0(15) . . ?
C10 N7 C9 116.63(11) . . ?
N1 C1 S1 179.57(12) . . ?
N2 C2 H2 118.7 . . ?
N2 C2 C3 122.56(12) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.84(11) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.45(12) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.17(12) . . ?
C6 C5 H5 120.9 . . ?
N2 C6 C5 122.72(11) . . ?
N2 C6 C7 112.08(10) . . ?
C5 C6 C7 125.19(11) . . ?
N3 C7 N5 108.88(10) . . ?
N3 C7 C6 121.03(11) . . ?
N5 C7 C6 130.05(11) . . ?
N4 C8 N5 110.35(10) . . ?
N4 C8 C9 125.52(11) . . ?
N5 C8 C9 124.13(11) . . ?
N7 C9 C8 115.55(11) . . ?
N7 C9 C13 123.86(11) . . ?
C13 C9 C8 120.58(11) . . ?
N7 C10 H10 118.0 . . ?
N7 C10 C11 123.93(12) . . ?
C11 C10 H10 118.0 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.39(12) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.01(12) . . ?
C13 C12 H12 120.5 . . ?
C9 C13 H13 121.0 . . ?
C12 C13 C9 118.04(12) . . ?
C12 C13 H13 121.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.1309(11) . ?
Fe1 N1 2.1309(11) 3_666 ?
Fe1 N2 2.2172(11) 3_666 ?
Fe1 N2 2.2172(11) . ?
Fe1 N3 2.1610(10) . ?
Fe1 N3 2.1610(10) 3_666 ?
S1 C1 1.6428(12) . ?
N1 C1 1.1628(17) . ?
N2 C2 1.3385(16) . ?
N2 C6 1.3562(16) . ?
N3 N4 1.3792(14) . ?
N3 C7 1.3210(16) . ?
N4 C8 1.3141(16) . ?
N5 N6 1.4168(14) . ?
N5 C7 1.3594(15) . ?
N5 C8 1.3761(15) . ?
N6 H6A 0.884(17) . ?
N6 H6B 0.884(18) . ?
N7 C9 1.3404(16) . ?
N7 C10 1.3393(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.3903(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.3829(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.3940(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.3863(18) . ?
C6 C7 1.4746(16) . ?
C8 C9 1.4730(16) . ?
C9 C13 1.3915(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.3845(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.3857(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.3868(18) . ?
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 0.884(17) 2.649(17) 3.4851(12) 158.2(14) 4_576
N6 H6B N7 0.884(18) 2.423(17) 2.9152(15) 115.5(13) .
C2 H2 N4 0.95 2.79 3.6055(17) 144.7 3_666
C5 H5 N6 0.95 2.45 3.0720(16) 123.2 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C2 C3 -178.16(9) . . . . ?
Fe1 N2 C6 C5 178.68(9) . . . . ?
Fe1 N2 C6 C7 -1.25(12) . . . . ?
Fe1 N3 N4 C8 -166.83(9) . . . . ?
Fe1 N3 C7 N5 169.86(7) . . . . ?
Fe1 N3 C7 C6 -8.17(14) . . . . ?
N2 C2 C3 C4 -0.36(19) . . . . ?
N2 C6 C7 N3 6.33(16) . . . . ?
N2 C6 C7 N5 -171.24(11) . . . . ?
N3 N4 C8 N5 0.07(13) . . . . ?
N3 N4 C8 C9 179.87(11) . . . . ?
N4 N3 C7 N5 0.13(13) . . . . ?
N4 N3 C7 C6 -177.91(10) . . . . ?
N4 C8 C9 N7 -149.45(12) . . . . ?
N4 C8 C9 C13 31.00(18) . . . . ?
N5 C8 C9 N7 30.31(17) . . . . ?
N5 C8 C9 C13 -149.23(12) . . . . ?
N6 N5 C7 N3 174.27(10) . . . . ?
N6 N5 C7 C6 -7.93(19) . . . . ?
N6 N5 C8 N4 -174.02(11) . . . . ?
N6 N5 C8 C9 6.18(19) . . . . ?
N7 C9 C13 C12 -3.86(19) . . . . ?
N7 C10 C11 C12 -2.6(2) . . . . ?
C2 N2 C6 C5 -0.39(17) . . . . ?
C2 N2 C6 C7 179.69(10) . . . . ?
C2 C3 C4 C5 -0.54(19) . . . . ?
C3 C4 C5 C6 0.93(19) . . . . ?
C4 C5 C6 N2 -0.48(18) . . . . ?
C4 C5 C6 C7 179.43(11) . . . . ?
C5 C6 C7 N3 -173.59(11) . . . . ?
C5 C6 C7 N5 8.8(2) . . . . ?
C6 N2 C2 C3 0.82(18) . . . . ?
C7 N3 N4 C8 -0.12(13) . . . . ?
C7 N5 C8 N4 0.00(13) . . . . ?
C7 N5 C8 C9 -179.80(11) . . . . ?
C8 N5 C7 N3 -0.08(13) . . . . ?
C8 N5 C7 C6 177.72(12) . . . . ?
C8 C9 C13 C12 175.64(11) . . . . ?
C9 N7 C10 C11 1.97(19) . . . . ?
C10 N7 C9 C8 -178.17(11) . . . . ?
C10 N7 C9 C13 1.36(18) . . . . ?
C10 C11 C12 C13 -0.06(19) . . . . ?
C11 C12 C13 C9 3.05(19) . . . . ?
