#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312174.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_2312174
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                 115.8337(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.39550(10)
_cell_length_b                   12.25610(10)
_cell_length_c                   16.91450(10)
_cell_measurement_reflns_used    17341
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.663
_cell_measurement_theta_min      1.884
_cell_volume                     3245.80(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.63582
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_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            24348
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        22.426
_diffrn_reflns_theta_max         25.079
_diffrn_reflns_theta_min         1.888
_exptl_absorpt_coefficient_mu    0.463
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0049(5)
_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         7577
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0471P)²+0.9752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6989
_reflns_number_total             7577
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_180K.cif
_cod_data_source_block           SC2_180K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_cell_volume        3245.79(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312174
_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 0.75478(2) 0.28966(2) 0.81456(2) 0.03261(8) Uani 1 1 d . . . . .
S002 S 0.54628(3) 0.33219(3) 0.91721(3) 0.04197(10) Uani 1 1 d . . . . .
S001 S 0.94765(3) 0.13696(4) 1.07823(3) 0.04911(12) Uani 1 1 d . . . . .
N005 N 0.71364(8) 0.13846(9) 0.79467(7) 0.0317(2) Uani 1 1 d . . . . .
N006 N 0.79789(9) 0.43770(10) 0.82379(8) 0.0422(3) Uani 1 1 d . . . . .
N003 N 0.66939(8) 0.30268(9) 0.69180(8) 0.0336(2) Uani 1 1 d . . . . .
N004 N 0.83862(8) 0.26636(10) 0.76743(8) 0.0361(3) Uani 1 1 d . . . . .
N002 N 0.67185(9) 0.32482(11) 0.85786(9) 0.0428(3) Uani 1 1 d . . . . .
N001 N 0.83895(8) 0.25472(10) 0.93249(8) 0.0383(3) Uani 1 1 d . . . . .
C015 C 0.63569(10) 0.21222(11) 0.65528(9) 0.0362(3) Uani 1 1 d . . . . .
H015 H 0.598124 0.208136 0.595958 0.043 Uiso 1 1 calc R U . . .
C016 C 0.65897(9) 0.11716(11) 0.71078(9) 0.0347(3) Uani 1 1 d . . . . .
C003 C 0.64993(9) 0.39699(11) 0.63730(9) 0.0346(3) Uani 1 1 d . . . . .
C021 C 0.85090(10) 0.16720(12) 0.73075(10) 0.0361(3) Uani 1 1 d . . . . .
C024 C 0.86603(10) -0.02907(13) 0.65805(10) 0.0399(3) Uani 1 1 d D . . . .
C007 C 0.60289(10) 0.58201(12) 0.60888(10) 0.0394(3) Uani 1 1 d . . . . .
H007 H 0.583300 0.644650 0.625295 0.047 Uiso 1 1 calc R U . . .
C012 C 0.57143(12) 0.86537(13) 0.37301(12) 0.0474(4) Uani 1 1 d . . . . .
H012 H 0.563825 0.927235 0.338558 0.057 Uiso 1 1 calc R U . . .
C010 C 0.56204(10) 0.67260(13) 0.38587(10) 0.0407(3) Uani 1 1 d . . . . .
H010 H 0.547569 0.604459 0.359234 0.049 Uiso 1 1 calc R U . . .
C022 C 0.83247(11) 0.16176(13) 0.64310(10) 0.0419(3) Uani 1 1 d . . . . .
H022 H 0.814427 0.223803 0.608126 0.050 Uiso 1 1 calc R U . . .
C008 C 0.62219(10) 0.49087(12) 0.66185(10) 0.0382(3) Uani 1 1 d . . . . .
H008 H 0.616522 0.492669 0.714028 0.046 Uiso 1 1 calc R U . . .
C025 C 0.88386(10) -0.02177(13) 0.74600(10) 0.0408(3) Uani 1 1 d . . . . .
H025 H 0.900712 -0.084028 0.780844 0.049 Uiso 1 1 calc R U . . .
C002 C 0.61990(10) 0.32837(11) 0.88292(9) 0.0362(3) Uani 1 1 d . . . . .
C004 C 0.65803(10) 0.39479(12) 0.56008(10) 0.0390(3) Uani 1 1 d . . . . .
H004 H 0.676316 0.331518 0.543090 0.047 Uiso 1 1 calc R U . . .
C020 C 0.73583(10) 0.05589(12) 0.85138(10) 0.0374(3) Uani 1 1 d . . . . .
H020 H 0.772030 0.069665 0.910039 0.045 Uiso 1 1 calc R U . . .
C005 C 0.63906(11) 0.48633(12) 0.50795(10) 0.0402(3) Uani 1 1 d . . . . .
H005 H 0.644419 0.483966 0.455619 0.048 Uiso 1 1 calc R U . . .
C009 C 0.59560(10) 0.68024(12) 0.47628(10) 0.0367(3) Uani 1 1 d . . . . .
C017 C 0.62790(11) 0.01436(12) 0.68199(10) 0.0424(3) Uani 1 1 d . . . . .
H017 H 0.590439 0.002321 0.623433 0.051 Uiso 1 1 calc R U . . .
C006 C 0.61219(10) 0.58178(11) 0.53167(10) 0.0367(3) Uani 1 1 d . . . . .
C018 C 0.65305(11) -0.07043(12) 0.74111(11) 0.0453(4) Uani 1 1 d . . . . .
H018 H 0.633500 -0.140962 0.723217 0.054 Uiso 1 1 calc R U . . .
C001 C 0.88470(10) 0.20828(11) 0.99406(10) 0.0362(3) Uani 1 1 d . . . . .
C011 C 0.54965(11) 0.76440(14) 0.33441(11) 0.0459(4) Uani 1 1 d . . . . .
H011 H 0.526549 0.757853 0.273627 0.055 Uiso 1 1 calc R U . . .
C026 C 0.87720(10) 0.07538(13) 0.78290(10) 0.0388(3) Uani 1 1 d . . . . .
H026 H 0.890264 0.079248 0.842313 0.047 Uiso 1 1 calc R U . . .
C028 C 0.85841(12) 0.45063(13) 0.79496(11) 0.0495(4) Uani 1 1 d . . . . .
C014 C 0.61625(12) 0.78286(12) 0.51382(11) 0.0451(4) Uani 1 1 d . . . . .
H014 H 0.638403 0.790096 0.574497 0.054 Uiso 1 1 calc R U . . .
C013 C 0.60443(13) 0.87453(13) 0.46253(12) 0.0504(4) Uani 1 1 d . . . . .
H013 H 0.618913 0.942862 0.488812 0.060 Uiso 1 1 calc R U . . .
C023 C 0.84080(11) 0.06424(14) 0.60733(10) 0.0444(3) Uani 1 1 d . . . . .
H023 H 0.829302 0.061092 0.548287 0.053 Uiso 1 1 calc R U . . .
C027 C 0.87769(11) 0.35177(14) 0.76151(11) 0.0457(4) Uani 1 1 d . . . . .
H027 H 0.916299 0.350176 0.737039 0.055 Uiso 1 1 calc R U . . .
C019 C 0.70743(11) -0.04887(12) 0.82677(11) 0.0425(3) Uani 1 1 d . . . . .
H019 H 0.725061 -0.104755 0.868086 0.051 Uiso 1 1 calc R U . . .
C032 C 0.77490(13) 0.52449(14) 0.85621(12) 0.0545(5) Uani 1 1 d . . . . .
H032 H 0.733598 0.516561 0.876800 0.065 Uiso 1 1 calc R U . . .
C031 C 0.81086(18) 0.62506(16) 0.85980(16) 0.0735(7) Uani 1 1 d . . . . .
H031 H 0.792750 0.684613 0.881350 0.088 Uiso 1 1 calc R U . . .
C029 C 0.89757(17) 0.54957(17) 0.79802(15) 0.0705(6) Uani 1 1 d . . . . .
H029 H 0.939250 0.556253 0.777821 0.085 Uiso 1 1 calc R U . . .
C030 C 0.8731(2) 0.63828(17) 0.83194(18) 0.0836(8) Uani 1 1 d . . . . .
H030 H 0.898548 0.706011 0.835744 0.100 Uiso 1 1 calc R U . . .
C1A C 0.8720(8) -0.1330(5) 0.6158(8) 0.0427(15) Uani 0.53(3) 1 d DG . P A 1
C2A C 0.8311(8) -0.2214(8) 0.6324(7) 0.0587(17) Uani 0.53(3) 1 d G . P A 1
H2A H 0.797289 -0.210993 0.661790 0.070 Uiso 0.53(3) 1 calc R U P A 1
C3A C 0.8408(8) -0.3253(5) 0.6050(7) 0.0665(19) Uani 0.53(3) 1 d G . P A 1
H3A H 0.813410 -0.384439 0.616144 0.080 Uiso 0.53(3) 1 calc R U P A 1
C4A C 0.8913(8) -0.3409(6) 0.5611(7) 0.059(2) Uani 0.53(3) 1 d G . P A 1
H4A H 0.897780 -0.410390 0.542779 0.071 Uiso 0.53(3) 1 calc R U P A 1
C5A C 0.9322(7) -0.2525(10) 0.5445(6) 0.0583(18) Uani 0.53(3) 1 d G . P A 1
H5A H 0.966030 -0.262894 0.515059 0.070 Uiso 0.53(3) 1 calc R U P A 1
C6A C 0.9226(7) -0.1486(8) 0.5718(8) 0.0508(14) Uani 0.53(3) 1 d G . P A 1
H6A H 0.949910 -0.089447 0.560705 0.061 Uiso 0.53(3) 1 calc R U P A 1
C1B C 0.8806(9) -0.1353(6) 0.6262(9) 0.0452(17) Uani 0.47(3) 1 d DG . P A 2
C2B C 0.8472(9) -0.2354(8) 0.6344(7) 0.0521(17) Uani 0.47(3) 1 d G . P A 2
H2B H 0.814640 -0.240440 0.665646 0.063 Uiso 0.47(3) 1 calc R U P A 2
C3B C 0.8625(10) -0.3280(6) 0.5960(7) 0.064(2) Uani 0.47(3) 1 d G . P A 2
H3B H 0.840206 -0.394945 0.601476 0.077 Uiso 0.47(3) 1 calc R U P A 2
C4B C 0.9113(9) -0.3204(10) 0.5493(7) 0.062(2) Uani 0.47(3) 1 d G . P A 2
H4B H 0.921499 -0.382378 0.523595 0.074 Uiso 0.47(3) 1 calc R U P A 2
C5B C 0.9446(8) -0.2203(14) 0.5411(8) 0.064(2) Uani 0.47(3) 1 d G . P A 2
H5B H 0.977226 -0.215306 0.509882 0.077 Uiso 0.47(3) 1 calc R U P A 2
C6B C 0.9293(9) -0.1278(9) 0.5795(10) 0.063(2) Uani 0.47(3) 1 d G . P A 2
H6B H 0.951661 -0.060800 0.574051 0.075 Uiso 0.47(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 90.76(6) . . ?
N002 Fe01 N006 95.00(6) . . ?
N001 Fe01 N006 91.81(5) . . ?
N002 Fe01 N005 89.94(6) . . ?
N001 Fe01 N005 91.34(5) . . ?
N006 Fe01 N005 174.11(6) . . ?
N002 Fe01 N003 92.13(5) . . ?
N001 Fe01 N003 171.83(5) . . ?
N006 Fe01 N003 95.55(5) . . ?
N005 Fe01 N003 81.03(5) . . ?
N002 Fe01 N004 175.32(5) . . ?
N001 Fe01 N004 91.37(5) . . ?
N006 Fe01 N004 80.76(6) . . ?
N005 Fe01 N004 94.18(5) . . ?
N003 Fe01 N004 86.32(5) . . ?
C020 N005 C016 117.55(12) . . ?
C020 N005 Fe01 128.69(10) . . ?
C016 N005 Fe01 113.67(9) . . ?
C032 N006 C028 118.40(16) . . ?
C032 N006 Fe01 127.05(14) . . ?
C028 N006 Fe01 114.55(11) . . ?
C015 N003 C003 117.44(12) . . ?
C015 N003 Fe01 114.60(10) . . ?
C003 N003 Fe01 127.40(9) . . ?
C027 N004 C021 118.71(14) . . ?
C027 N004 Fe01 115.34(12) . . ?
C021 N004 Fe01 125.49(10) . . ?
C002 N002 Fe01 169.19(13) . . ?
C001 N001 Fe01 162.98(12) . . ?
N003 C015 C016 116.54(13) . . ?
N005 C016 C017 122.68(13) . . ?
N005 C016 C015 113.55(12) . . ?
C017 C016 C015 123.76(13) . . ?
C004 C003 C008 119.79(13) . . ?
C004 C003 N003 120.37(13) . . ?
C008 C003 N003 119.84(13) . . ?
C022 C021 C026 120.43(14) . . ?
C022 C021 N004 120.20(14) . . ?
C026 C021 N004 119.29(13) . . ?
C023 C024 C025 118.41(15) . . ?
C023 C024 C1B 124.3(5) . . ?
C025 C024 C1B 117.2(5) . . ?
C023 C024 C1A 118.7(5) . . ?
C025 C024 C1A 122.9(5) . . ?
C008 C007 C006 121.06(14) . . ?
C013 C012 C011 119.69(15) . . ?
C011 C010 C009 121.13(15) . . ?
C021 C022 C023 119.78(14) . . ?
C007 C008 C003 119.87(14) . . ?
C026 C025 C024 121.41(14) . . ?
N002 C002 S002 179.28(15) . . ?
C003 C004 C005 119.89(14) . . ?
N005 C020 C019 122.64(14) . . ?
C004 C005 C006 121.41(14) . . ?
C010 C009 C014 117.99(14) . . ?
C010 C009 C006 121.20(14) . . ?
C014 C009 C006 120.76(14) . . ?
C016 C017 C018 118.95(14) . . ?
C005 C006 C007 117.96(13) . . ?
C005 C006 C009 120.30(14) . . ?
C007 C006 C009 121.73(13) . . ?
C019 C018 C017 118.60(14) . . ?
N001 C001 S001 177.09(14) . . ?
C012 C011 C010 119.98(16) . . ?
C025 C026 C021 119.16(14) . . ?
N006 C028 C029 122.67(19) . . ?
N006 C028 C027 113.34(14) . . ?
C029 C028 C027 124.0(2) . . ?
C013 C014 C009 120.92(16) . . ?
C012 C013 C014 120.28(16) . . ?
C022 C023 C024 120.80(15) . . ?
N004 C027 C028 115.91(16) . . ?
C018 C019 C020 119.55(14) . . ?
N006 C032 C031 121.4(2) . . ?
C030 C031 C032 120.4(2) . . ?
C030 C029 C028 118.1(2) . . ?
C031 C030 C029 119.0(2) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 114.9(6) . . ?
C6A C1A C024 124.6(6) . . ?
C1A C2A C3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B C024 126.7(7) . . ?
C6B C1B C024 113.2(7) . . ?
C1B C2B C3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C3B C4B C5B 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 1.9297(15) . ?
Fe01 N001 1.9393(13) . ?
Fe01 N006 1.9434(13) . ?
Fe01 N005 1.9621(11) . ?
Fe01 N003 1.9635(12) . ?
Fe01 N004 1.9640(14) . ?
S002 C002 1.6206(17) . ?
S001 C001 1.6221(15) . ?
N005 C020 1.3306(18) . ?
N005 C016 1.3454(18) . ?
N006 C032 1.335(2) . ?
N006 C028 1.348(3) . ?
N003 C015 1.2802(18) . ?
N003 C003 1.4243(17) . ?
N004 C027 1.276(2) . ?
N004 C021 1.4224(19) . ?
N002 C002 1.154(2) . ?
N001 C001 1.149(2) . ?
C015 C016 1.4392(19) . ?
C016 C017 1.374(2) . ?
C003 C004 1.374(2) . ?
C003 C008 1.380(2) . ?
C021 C022 1.375(2) . ?
C021 C026 1.379(2) . ?
C024 C023 1.381(2) . ?
C024 C025 1.384(2) . ?
C024 C1B 1.473(6) . ?
C024 C1A 1.487(5) . ?
C007 C008 1.379(2) . ?
C007 C006 1.384(2) . ?
C012 C013 1.370(3) . ?
C012 C011 1.373(2) . ?
C010 C011 1.381(2) . ?
C010 C009 1.382(2) . ?
C022 C023 1.375(2) . ?
C025 C026 1.373(2) . ?
C004 C005 1.375(2) . ?
C020 C019 1.374(2) . ?
C005 C006 1.383(2) . ?
C009 C014 1.384(2) . ?
C009 C006 1.4771(19) . ?
C017 C018 1.375(2) . ?
C018 C019 1.367(2) . ?
C028 C029 1.381(2) . ?
C028 C027 1.437(2) . ?
C014 C013 1.379(2) . ?
C032 C031 1.372(3) . ?
C031 C030 1.365(4) . ?
C029 C030 1.381(4) . ?
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 . ?
