#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/22/2312220.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312220
loop_
_publ_author_name
'Shahed, H.'
'Sharma, N.'
'Angst, M.'
'Voigt, J.'
'Perßon, J'
'Prakash, P.'
'Törnroos, K W'
'Chernyshov, D.'
'Gildenast, H.'
'Ohl, M.'
'Saffarini, G.'
'Grzechnik, A.'
'Friese, K.'
_publ_section_title
;
 Structural insight into the cooperativity of spin crossover compounds.
;
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              354
_journal_page_last               367
_journal_paper_doi               10.1107/S2052520623005814
_journal_volume                  79
_journal_year                    2023
_chemical_formula_sum            'C38 H28 Fe N6 S2'
_chemical_formula_weight         688.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 115.8585(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.28810(10)
_cell_length_b                   12.24990(10)
_cell_length_c                   16.9117(2)
_cell_measurement_reflns_used    19328
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.836
_cell_measurement_theta_min      1.896
_cell_volume                     3222.91(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.63582
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24066
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        22.426
_diffrn_reflns_theta_max         25.080
_diffrn_reflns_theta_min         1.893
_exptl_absorpt_coefficient_mu    0.467
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7513
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0485P)²+1.0578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7025
_reflns_number_total             7513
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_135K.cif
_cod_data_source_block           SC2_135K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312220
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_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_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
Fe01 Fe 0.75517(2) 0.29006(2) 0.81364(2) 0.02461(7) Uani 1 1 d . . . . .
S002 S 0.54595(2) 0.33220(3) 0.91714(2) 0.03171(9) Uani 1 1 d . . . . .
S001 S 0.94766(2) 0.13791(3) 1.07827(2) 0.03614(10) Uani 1 1 d . . . . .
N005 N 0.71393(7) 0.13915(8) 0.79446(7) 0.0249(2) Uani 1 1 d . . . . .
N006 N 0.79878(8) 0.43803(9) 0.82323(8) 0.0319(3) Uani 1 1 d . . . . .
N003 N 0.66971(7) 0.30283(9) 0.69124(7) 0.0259(2) Uani 1 1 d . . . . .
N004 N 0.83959(7) 0.26615(9) 0.76758(7) 0.0280(2) Uani 1 1 d . . . . .
N002 N 0.67175(8) 0.32581(10) 0.85684(8) 0.0316(2) Uani 1 1 d . . . . .
N001 N 0.83948(8) 0.25605(9) 0.93162(7) 0.0297(2) Uani 1 1 d . . . . .
C015 C 0.63573(9) 0.21227(10) 0.65475(9) 0.0281(3) Uani 1 1 d . . . . .
H015 H 0.597859 0.208134 0.595424 0.034 Uiso 1 1 calc R U . . .
C016 C 0.65923(9) 0.11730(10) 0.71035(8) 0.0265(3) Uani 1 1 d . . . . .
C003 C 0.65009(8) 0.39718(10) 0.63678(8) 0.0270(3) Uani 1 1 d . . . . .
C021 C 0.85151(9) 0.16677(11) 0.73105(9) 0.0281(3) Uani 1 1 d . . . . .
C024 C 0.86540(9) -0.03037(12) 0.65806(9) 0.0309(3) Uani 1 1 d D . . . .
C007 C 0.60251(9) 0.58234(11) 0.60832(9) 0.0304(3) Uani 1 1 d . . . . .
H007 H 0.582879 0.645023 0.624799 0.036 Uiso 1 1 calc R U . . .
C012 C 0.57102(10) 0.86624(12) 0.37246(11) 0.0364(3) Uani 1 1 d . . . . .
H012 H 0.563263 0.928221 0.338053 0.044 Uiso 1 1 calc R U . . .
C010 C 0.56186(9) 0.67298(11) 0.38509(9) 0.0310(3) Uani 1 1 d . . . . .
H010 H 0.547343 0.604844 0.358372 0.037 Uiso 1 1 calc R U . . .
C022 C 0.83292(10) 0.16116(12) 0.64324(9) 0.0324(3) Uani 1 1 d . . . . .
H022 H 0.815236 0.223329 0.608305 0.039 Uiso 1 1 calc R U . . .
C008 C 0.62210(9) 0.49120(11) 0.66142(9) 0.0294(3) Uani 1 1 d . . . . .
H008 H 0.616494 0.493009 0.713658 0.035 Uiso 1 1 calc R U . . .
C025 C 0.88372(9) -0.02284(11) 0.74627(9) 0.0317(3) Uani 1 1 d . . . . .
H025 H 0.900320 -0.085170 0.781108 0.038 Uiso 1 1 calc R U . . .
C002 C 0.61990(9) 0.32858(10) 0.88224(8) 0.0276(3) Uani 1 1 d . . . . .
C004 C 0.65813(9) 0.39483(11) 0.55946(9) 0.0298(3) Uani 1 1 d . . . . .
H004 H 0.676473 0.331471 0.542472 0.036 Uiso 1 1 calc R U . . .
C020 C 0.73626(9) 0.05695(11) 0.85166(9) 0.0293(3) Uani 1 1 d . . . . .
H020 H 0.772479 0.071152 0.910336 0.035 Uiso 1 1 calc R U . . .
C005 C 0.63891(9) 0.48669(11) 0.50705(9) 0.0309(3) Uani 1 1 d . . . . .
H005 H 0.644435 0.484435 0.454775 0.037 Uiso 1 1 calc R U . . .
C009 C 0.59520(9) 0.68061(11) 0.47566(9) 0.0284(3) Uani 1 1 d . . . . .
C017 C 0.62831(10) 0.01421(11) 0.68173(9) 0.0326(3) Uani 1 1 d . . . . .
H017 H 0.590941 0.001803 0.623103 0.039 Uiso 1 1 calc R U . . .
C006 C 0.61158(9) 0.58214(10) 0.53080(9) 0.0281(3) Uani 1 1 d . . . . .
C018 C 0.65356(10) -0.07032(11) 0.74125(10) 0.0350(3) Uani 1 1 d . . . . .
H018 H 0.634255 -0.141056 0.723506 0.042 Uiso 1 1 calc R U . . .
C001 C 0.88498(9) 0.20945(10) 0.99356(9) 0.0276(3) Uani 1 1 d . . . . .
C011 C 0.54981(10) 0.76498(13) 0.33378(10) 0.0350(3) Uani 1 1 d . . . . .
H011 H 0.527328 0.758435 0.273018 0.042 Uiso 1 1 calc R U . . .
C026 C 0.87787(9) 0.07481(11) 0.78329(9) 0.0302(3) Uani 1 1 d . . . . .
H026 H 0.891499 0.078901 0.842829 0.036 Uiso 1 1 calc R U . . .
C028 C 0.86035(10) 0.45044(12) 0.79538(10) 0.0369(3) Uani 1 1 d . . . . .
C014 C 0.61556(10) 0.78341(11) 0.51347(10) 0.0338(3) Uani 1 1 d . . . . .
H014 H 0.637452 0.790516 0.574142 0.041 Uiso 1 1 calc R U . . .
C013 C 0.60379(11) 0.87532(12) 0.46232(11) 0.0379(3) Uani 1 1 d . . . . .
H013 H 0.618055 0.943672 0.488703 0.045 Uiso 1 1 calc R U . . .
C023 C 0.84061(10) 0.06300(12) 0.60724(9) 0.0340(3) Uani 1 1 d . . . . .
H023 H 0.828986 0.059661 0.548170 0.041 Uiso 1 1 calc R U . . .
C027 C 0.87965(10) 0.35122(12) 0.76209(10) 0.0348(3) Uani 1 1 d . . . . .
H027 H 0.918853 0.349167 0.738080 0.042 Uiso 1 1 calc R U . . .
C019 C 0.70783(9) -0.04809(11) 0.82734(10) 0.0325(3) Uani 1 1 d . . . . .
H019 H 0.725265 -0.103687 0.868954 0.039 Uiso 1 1 calc R U . . .
C032 C 0.77545(11) 0.52490(12) 0.85509(10) 0.0403(4) Uani 1 1 d . . . . .
H032 H 0.733404 0.517349 0.875058 0.048 Uiso 1 1 calc R U . . .
C031 C 0.81246(14) 0.62599(13) 0.85907(13) 0.0549(5) Uani 1 1 d . . . . .
H031 H 0.794104 0.685980 0.880059 0.066 Uiso 1 1 calc R U . . .
C029 C 0.90036(14) 0.54906(14) 0.79917(13) 0.0522(5) Uani 1 1 d . . . . .
H029 H 0.942896 0.555117 0.779748 0.063 Uiso 1 1 calc R U . . .
C030 C 0.87599(16) 0.63802(14) 0.83222(14) 0.0610(6) Uani 1 1 d . . . . .
H030 H 0.902260 0.705389 0.836292 0.073 Uiso 1 1 calc R U . . .
C1A C 0.8706(7) -0.1354(5) 0.6172(7) 0.0331(13) Uani 0.57(3) 1 d DG . P A 1
C2A C 0.8306(7) -0.2247(7) 0.6344(6) 0.0442(14) Uani 0.57(3) 1 d G . P A 1
H2A H 0.797113 -0.215074 0.664479 0.053 Uiso 0.57(3) 1 calc R U P A 1
C3A C 0.8407(7) -0.3282(5) 0.6066(6) 0.0500(14) Uani 0.57(3) 1 d G . P A 1
H3A H 0.813918 -0.387916 0.618067 0.060 Uiso 0.57(3) 1 calc R U P A 1
C4A C 0.8907(7) -0.3425(6) 0.5616(6) 0.0438(16) Uani 0.57(3) 1 d G . P A 1
H4A H 0.897480 -0.411822 0.543027 0.053 Uiso 0.57(3) 1 calc R U P A 1
C5A C 0.9307(6) -0.2533(9) 0.5445(5) 0.0430(14) Uani 0.57(3) 1 d G . P A 1
H5A H 0.964238 -0.262887 0.514400 0.052 Uiso 0.57(3) 1 calc R U P A 1
C6A C 0.9207(7) -0.1497(6) 0.5723(6) 0.0386(11) Uani 0.57(3) 1 d G . P A 1
H6A H 0.947434 -0.090044 0.560812 0.046 Uiso 0.57(3) 1 calc R U P A 1
C1B C 0.8802(10) -0.1367(7) 0.6260(9) 0.0335(16) Uani 0.43(3) 1 d DG . P A 2
C2B C 0.8461(10) -0.2360(8) 0.6355(8) 0.0370(16) Uani 0.43(3) 1 d G . P A 2
H2B H 0.814109 -0.239728 0.667586 0.044 Uiso 0.43(3) 1 calc R U P A 2
C3B C 0.8599(10) -0.3296(6) 0.5969(7) 0.045(2) Uani 0.43(3) 1 d G . P A 2
H3B H 0.837069 -0.395983 0.603239 0.054 Uiso 0.43(3) 1 calc R U P A 2
C4B C 0.9077(9) -0.3240(10) 0.5489(7) 0.044(2) Uani 0.43(3) 1 d G . P A 2
H4B H 0.916870 -0.386598 0.523130 0.052 Uiso 0.43(3) 1 calc R U P A 2
C5B C 0.9417(8) -0.2247(13) 0.5395(8) 0.0493(18) Uani 0.43(3) 1 d G . P A 2
H5B H 0.973712 -0.220959 0.507368 0.059 Uiso 0.43(3) 1 calc R U P A 2
C6B C 0.9280(9) -0.1311(9) 0.5780(10) 0.049(2) Uani 0.43(3) 1 d G . P A 2
H6B H 0.950754 -0.064703 0.571714 0.059 Uiso 0.43(3) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0024 0.0013 '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 0.0049 0.0027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1051 0.1002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3265 0.6960 '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
N002 Fe01 N001 90.56(5) . . ?
N002 Fe01 N006 94.80(5) . . ?
N001 Fe01 N006 91.40(5) . . ?
N002 Fe01 N004 175.43(5) . . ?
N001 Fe01 N004 91.21(5) . . ?
N006 Fe01 N004 80.95(5) . . ?
N002 Fe01 N003 92.19(5) . . ?
N001 Fe01 N003 172.09(5) . . ?
N006 Fe01 N003 95.75(5) . . ?
N004 Fe01 N003 86.60(5) . . ?
N002 Fe01 N005 89.93(5) . . ?
N001 Fe01 N005 91.36(5) . . ?
N006 Fe01 N005 174.50(5) . . ?
N004 Fe01 N005 94.23(5) . . ?
N003 Fe01 N005 81.24(5) . . ?
C020 N005 C016 117.67(11) . . ?
C020 N005 Fe01 128.66(9) . . ?
C016 N005 Fe01 113.57(8) . . ?
C032 N006 C028 118.42(13) . . ?
C032 N006 Fe01 127.15(12) . . ?
C028 N006 Fe01 114.41(10) . . ?
C015 N003 C003 117.50(11) . . ?
C015 N003 Fe01 114.63(9) . . ?
C003 N003 Fe01 127.34(9) . . ?
C027 N004 C021 118.80(13) . . ?
C027 N004 Fe01 115.47(10) . . ?
C021 N004 Fe01 125.27(9) . . ?
C002 N002 Fe01 168.54(11) . . ?
C001 N001 Fe01 162.65(11) . . ?
N003 C015 C016 116.50(12) . . ?
N005 C016 C017 122.70(12) . . ?
N005 C016 C015 113.41(11) . . ?
C017 C016 C015 123.88(12) . . ?
C004 C003 C008 119.89(12) . . ?
C004 C003 N003 120.28(12) . . ?
C008 C003 N003 119.83(12) . . ?
C022 C021 C026 120.40(13) . . ?
C022 C021 N004 120.12(12) . . ?
C026 C021 N004 119.41(12) . . ?
C023 C024 C025 118.52(13) . . ?
C023 C024 C1B 124.0(5) . . ?
C025 C024 C1B 117.3(6) . . ?
C023 C024 C1A 119.6(4) . . ?
C025 C024 C1A 121.8(4) . . ?
C008 C007 C006 121.15(12) . . ?
C013 C012 C011 119.63(13) . . ?
C011 C010 C009 121.05(13) . . ?
C021 C022 C023 119.80(13) . . ?
C007 C008 C003 119.81(13) . . ?
C026 C025 C024 121.36(13) . . ?
N002 C002 S002 179.43(13) . . ?
C003 C004 C005 119.87(12) . . ?
N005 C020 C019 122.54(13) . . ?
C004 C005 C006 121.27(13) . . ?
C010 C009 C014 118.10(13) . . ?
C010 C009 C006 121.12(12) . . ?
C014 C009 C006 120.75(13) . . ?
C016 C017 C018 118.91(13) . . ?
C005 C006 C007 118.00(12) . . ?
C005 C006 C009 120.20(12) . . ?
C007 C006 C009 121.79(12) . . ?
C019 C018 C017 118.61(13) . . ?
N001 C001 S001 177.10(13) . . ?
C012 C011 C010 120.06(14) . . ?
C025 C026 C021 119.21(13) . . ?
N006 C028 C029 122.63(16) . . ?
N006 C028 C027 113.26(12) . . ?
C029 C028 C027 124.11(17) . . ?
C013 C014 C009 120.91(14) . . ?
C012 C013 C014 120.25(14) . . ?
C022 C023 C024 120.68(13) . . ?
N004 C027 C028 115.81(14) . . ?
C018 C019 C020 119.54(13) . . ?
N006 C032 C031 121.33(18) . . ?
C030 C031 C032 120.15(18) . . ?
C030 C029 C028 118.52(19) . . ?
C031 C030 C029 118.92(16) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 116.7(6) . . ?
C6A C1A C024 122.9(5) . . ?
C1A C2A C3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B C024 125.5(7) . . ?
C6B C1B C024 114.4(7) . . ?
C1B C2B C3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
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
Fe01 N002 1.9298(13) . ?
Fe01 N001 1.9344(11) . ?
Fe01 N006 1.9426(12) . ?
Fe01 N004 1.9531(12) . ?
Fe01 N003 1.9556(11) . ?
Fe01 N005 1.9568(11) . ?
S002 C002 1.6257(15) . ?
S001 C001 1.6248(14) . ?
N005 C020 1.3315(16) . ?
N005 C016 1.3475(16) . ?
N006 C032 1.3324(19) . ?
N006 C028 1.347(2) . ?
N003 C015 1.2807(16) . ?
N003 C003 1.4236(16) . ?
N004 C027 1.2768(18) . ?
N004 C021 1.4204(17) . ?
N002 C002 1.151(2) . ?
N001 C001 1.1503(18) . ?
C015 C016 1.4386(17) . ?
C016 C017 1.3743(18) . ?
C003 C004 1.374(2) . ?
C003 C008 1.3822(18) . ?
C021 C022 1.3773(19) . ?
C021 C026 1.3806(18) . ?
C024 C023 1.382(2) . ?
C024 C025 1.386(2) . ?
C024 C1B 1.475(7) . ?
C024 C1A 1.481(5) . ?
C007 C008 1.3793(18) . ?
C007 C006 1.387(2) . ?
C012 C013 1.375(2) . ?
C012 C011 1.376(2) . ?
C010 C011 1.3817(19) . ?
C010 C009 1.3845(19) . ?
C022 C023 1.380(2) . ?
C025 C026 1.3742(19) . ?
C004 C005 1.3804(18) . ?
C020 C019 1.3748(18) . ?
C005 C006 1.3847(18) . ?
C009 C014 1.3865(19) . ?
C009 C006 1.4745(18) . ?
C017 C018 1.376(2) . ?
C018 C019 1.372(2) . ?
C028 C029 1.380(2) . ?
C028 C027 1.439(2) . ?
C014 C013 1.380(2) . ?
C032 C031 1.382(2) . ?
C031 C030 1.367(3) . ?
C029 C030 1.372(3) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
