#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312193.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_2312193
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                 115.8515(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.37840(10)
_cell_length_b                   12.24830(10)
_cell_length_c                   16.90660(10)
_cell_measurement_reflns_used    18598
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.987
_cell_measurement_theta_min      1.887
_cell_volume                     3238.54(4)
_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  0.0375
_diffrn_reflns_av_unetI/netI     0.0355
_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            24250
_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         1.889
_exptl_absorpt_coefficient_mu    0.464
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0054(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   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7561
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0334
_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)+(0.0472P)²+0.9636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7015
_reflns_number_total             7561
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_168K.cif
_cod_data_source_block           SC2_168K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312193
_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) 0.28956(2) 0.81430(2) 0.03007(7) Uani 1 1 d . . . . .
S002 S 0.54613(3) 0.33195(3) 0.91712(2) 0.03884(10) Uani 1 1 d . . . . .
S001 S 0.94764(3) 0.13758(4) 1.07849(3) 0.04505(11) Uani 1 1 d . . . . .
N005 N 0.71381(7) 0.13843(9) 0.79469(7) 0.0296(2) Uani 1 1 d . . . . .
N006 N 0.79789(9) 0.43771(10) 0.82382(8) 0.0390(3) Uani 1 1 d . . . . .
N003 N 0.66940(8) 0.30252(9) 0.69171(7) 0.0313(2) Uani 1 1 d . . . . .
N004 N 0.83862(8) 0.26633(10) 0.76752(8) 0.0336(2) Uani 1 1 d . . . . .
N002 N 0.67184(9) 0.32481(11) 0.85765(8) 0.0387(3) Uani 1 1 d . . . . .
N001 N 0.83898(8) 0.25503(10) 0.93223(8) 0.0355(3) Uani 1 1 d . . . . .
C015 C 0.63560(9) 0.21205(11) 0.65522(9) 0.0338(3) Uani 1 1 d . . . . .
H015 H 0.597883 0.207966 0.595890 0.041 Uiso 1 1 calc R U . . .
C016 C 0.65899(9) 0.11688(11) 0.71080(9) 0.0321(3) Uani 1 1 d . . . . .
C003 C 0.64997(9) 0.39690(11) 0.63731(9) 0.0325(3) Uani 1 1 d . . . . .
C021 C 0.85087(9) 0.16697(12) 0.73088(9) 0.0342(3) Uani 1 1 d . . . . .
C024 C 0.86587(9) -0.02952(13) 0.65800(10) 0.0373(3) Uani 1 1 d D . . . .
C007 C 0.60283(10) 0.58197(12) 0.60886(10) 0.0371(3) Uani 1 1 d . . . . .
H007 H 0.583326 0.644683 0.625340 0.045 Uiso 1 1 calc R U . . .
C012 C 0.57142(11) 0.86586(13) 0.37312(12) 0.0445(4) Uani 1 1 d . . . . .
H012 H 0.563809 0.927788 0.338674 0.053 Uiso 1 1 calc R U . . .
C010 C 0.56210(10) 0.67288(12) 0.38578(10) 0.0381(3) Uani 1 1 d . . . . .
H010 H 0.547728 0.604686 0.359121 0.046 Uiso 1 1 calc R U . . .
C022 C 0.83239(10) 0.16179(13) 0.64310(10) 0.0391(3) Uani 1 1 d . . . . .
H022 H 0.814418 0.223924 0.608151 0.047 Uiso 1 1 calc R U . . .
C008 C 0.62202(10) 0.49093(12) 0.66182(9) 0.0356(3) Uani 1 1 d . . . . .
H008 H 0.616200 0.492719 0.713941 0.043 Uiso 1 1 calc R U . . .
C025 C 0.88364(9) -0.02227(12) 0.74611(10) 0.0380(3) Uani 1 1 d . . . . .
H025 H 0.900277 -0.084615 0.780930 0.046 Uiso 1 1 calc R U . . .
C002 C 0.61991(10) 0.32808(11) 0.88270(9) 0.0336(3) Uani 1 1 d . . . . .
C004 C 0.65813(10) 0.39474(11) 0.56000(10) 0.0365(3) Uani 1 1 d . . . . .
H004 H 0.676407 0.331437 0.542954 0.044 Uiso 1 1 calc R U . . .
C020 C 0.73609(9) 0.05597(11) 0.85170(9) 0.0350(3) Uani 1 1 d . . . . .
H020 H 0.772363 0.069886 0.910364 0.042 Uiso 1 1 calc R U . . .
C005 C 0.63918(10) 0.48648(12) 0.50794(10) 0.0377(3) Uani 1 1 d . . . . .
H005 H 0.644769 0.484290 0.455704 0.045 Uiso 1 1 calc R U . . .
C009 C 0.59549(9) 0.68056(11) 0.47622(10) 0.0343(3) Uani 1 1 d . . . . .
C017 C 0.62787(10) 0.01402(12) 0.68203(10) 0.0400(3) Uani 1 1 d . . . . .
H017 H 0.590357 0.001868 0.623458 0.048 Uiso 1 1 calc R U . . .
C006 C 0.61200(9) 0.58189(11) 0.53159(9) 0.0340(3) Uani 1 1 d . . . . .
C018 C 0.65319(11) -0.07075(12) 0.74142(11) 0.0425(3) Uani 1 1 d . . . . .
H018 H 0.633770 -0.141418 0.723660 0.051 Uiso 1 1 calc R U . . .
C001 C 0.88475(9) 0.20873(11) 0.99407(9) 0.0335(3) Uani 1 1 d . . . . .
C011 C 0.54975(11) 0.76475(14) 0.33436(11) 0.0424(3) Uani 1 1 d . . . . .
H011 H 0.526772 0.758251 0.273548 0.051 Uiso 1 1 calc R U . . .
C026 C 0.87719(9) 0.07512(12) 0.78303(9) 0.0365(3) Uani 1 1 d . . . . .
H026 H 0.890419 0.079055 0.842515 0.044 Uiso 1 1 calc R U . . .
C028 C 0.85863(12) 0.45058(13) 0.79521(11) 0.0460(4) Uani 1 1 d . . . . .
C014 C 0.61624(11) 0.78319(12) 0.51398(11) 0.0418(3) Uani 1 1 d . . . . .
H014 H 0.638530 0.790284 0.574712 0.050 Uiso 1 1 calc R U . . .
C013 C 0.60429(12) 0.87508(13) 0.46272(12) 0.0469(4) Uani 1 1 d . . . . .
H013 H 0.618587 0.943471 0.489032 0.056 Uiso 1 1 calc R U . . .
C023 C 0.84069(11) 0.06397(13) 0.60732(10) 0.0415(3) Uani 1 1 d . . . . .
H023 H 0.829186 0.060812 0.548243 0.050 Uiso 1 1 calc R U . . .
C027 C 0.87802(11) 0.35163(13) 0.76184(11) 0.0427(3) Uani 1 1 d . . . . .
H027 H 0.916869 0.349917 0.737615 0.051 Uiso 1 1 calc R U . . .
C019 C 0.70758(10) -0.04876(12) 0.82720(10) 0.0393(3) Uani 1 1 d . . . . .
H019 H 0.725130 -0.104526 0.868687 0.047 Uiso 1 1 calc R U . . .
C032 C 0.77469(12) 0.52442(13) 0.85617(11) 0.0500(4) Uani 1 1 d . . . . .
H032 H 0.733263 0.516540 0.876645 0.060 Uiso 1 1 calc R U . . .
C031 C 0.81105(17) 0.62544(15) 0.85976(15) 0.0673(6) Uani 1 1 d . . . . .
H031 H 0.792994 0.685195 0.881207 0.081 Uiso 1 1 calc R U . . .
C029 C 0.89784(16) 0.54937(16) 0.79844(14) 0.0643(6) Uani 1 1 d . . . . .
H029 H 0.939737 0.555921 0.778461 0.077 Uiso 1 1 calc R U . . .
C030 C 0.87334(19) 0.63818(16) 0.83204(16) 0.0762(7) Uani 1 1 d . . . . .
H030 H 0.898933 0.705878 0.835754 0.091 Uiso 1 1 calc R U . . .
C1A C 0.8725(8) -0.1343(5) 0.6175(8) 0.0423(16) Uani 0.54(3) 1 d DG . P A 1
C2A C 0.8314(8) -0.2232(8) 0.6333(7) 0.0559(17) Uani 0.54(3) 1 d G . P A 1
H2A H 0.797442 -0.213318 0.662688 0.067 Uiso 0.54(3) 1 calc R U P A 1
C3A C 0.8411(8) -0.3267(6) 0.6052(7) 0.0623(18) Uani 0.54(3) 1 d G . P A 1
H3A H 0.813589 -0.386162 0.615822 0.075 Uiso 0.54(3) 1 calc R U P A 1
C4A C 0.8918(8) -0.3414(6) 0.5613(7) 0.056(2) Uani 0.54(3) 1 d G . P A 1
H4A H 0.898286 -0.410702 0.542537 0.067 Uiso 0.54(3) 1 calc R U P A 1
C5A C 0.9329(7) -0.2526(10) 0.5455(6) 0.0552(18) Uani 0.54(3) 1 d G . P A 1
H5A H 0.966838 -0.262397 0.516119 0.066 Uiso 0.54(3) 1 calc R U P A 1
C6A C 0.9232(8) -0.1490(7) 0.5736(8) 0.0485(13) Uani 0.54(3) 1 d G . P A 1
H6A H 0.950694 -0.089552 0.562986 0.058 Uiso 0.54(3) 1 calc R U P A 1
C1B C 0.8797(9) -0.1350(6) 0.6245(9) 0.0419(17) Uani 0.46(3) 1 d DG . P A 2
C2B C 0.8470(9) -0.2351(8) 0.6340(7) 0.0472(16) Uani 0.46(3) 1 d G . P A 2
H2B H 0.814784 -0.239747 0.665628 0.057 Uiso 0.46(3) 1 calc R U P A 2
C3B C 0.8625(10) -0.3283(6) 0.5962(7) 0.058(2) Uani 0.46(3) 1 d G . P A 2
H3B H 0.840614 -0.395237 0.602573 0.070 Uiso 0.46(3) 1 calc R U P A 2
C4B C 0.9107(9) -0.3213(10) 0.5489(7) 0.056(2) Uani 0.46(3) 1 d G . P A 2
H4B H 0.921053 -0.383659 0.523633 0.067 Uiso 0.46(3) 1 calc R U P A 2
C5B C 0.9434(8) -0.2212(14) 0.5394(8) 0.060(2) Uani 0.46(3) 1 d G . P A 2
H5B H 0.975663 -0.216591 0.507750 0.072 Uiso 0.46(3) 1 calc R U P A 2
C6B C 0.9279(9) -0.1281(10) 0.5772(10) 0.058(2) Uani 0.46(3) 1 d G . P A 2
H6B H 0.949834 -0.061100 0.570805 0.070 Uiso 0.46(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 90.69(5) . . ?
N002 Fe01 N006 94.84(6) . . ?
N001 Fe01 N006 91.59(5) . . ?
N002 Fe01 N004 175.32(5) . . ?
N001 Fe01 N004 91.31(5) . . ?
N006 Fe01 N004 80.87(6) . . ?
N002 Fe01 N005 89.95(5) . . ?
N001 Fe01 N005 91.36(5) . . ?
N006 Fe01 N005 174.34(5) . . ?
N004 Fe01 N005 94.24(5) . . ?
N002 Fe01 N003 92.13(5) . . ?
N001 Fe01 N003 171.97(5) . . ?
N006 Fe01 N003 95.66(5) . . ?
N004 Fe01 N003 86.45(5) . . ?
N005 Fe01 N003 81.13(5) . . ?
C020 N005 C016 117.57(12) . . ?
C020 N005 Fe01 128.65(10) . . ?
C016 N005 Fe01 113.69(9) . . ?
C032 N006 C028 118.52(15) . . ?
C032 N006 Fe01 127.06(13) . . ?
C028 N006 Fe01 114.41(10) . . ?
C015 N003 C003 117.53(12) . . ?
C015 N003 Fe01 114.60(9) . . ?
C003 N003 Fe01 127.31(9) . . ?
C027 N004 C021 118.72(14) . . ?
C027 N004 Fe01 115.46(11) . . ?
C021 N004 Fe01 125.38(10) . . ?
C002 N002 Fe01 169.00(12) . . ?
C001 N001 Fe01 163.00(12) . . ?
N003 C015 C016 116.53(12) . . ?
N005 C016 C017 122.79(13) . . ?
N005 C016 C015 113.43(12) . . ?
C017 C016 C015 123.77(13) . . ?
C004 C003 C008 119.77(13) . . ?
C004 C003 N003 120.32(12) . . ?
C008 C003 N003 119.91(13) . . ?
C022 C021 C026 120.56(14) . . ?
C022 C021 N004 120.00(13) . . ?
C026 C021 N004 119.36(13) . . ?
C023 C024 C025 118.37(14) . . ?
C023 C024 C1B 123.3(5) . . ?
C025 C024 C1B 118.2(6) . . ?
C023 C024 C1A 119.9(5) . . ?
C025 C024 C1A 121.7(5) . . ?
C008 C007 C006 121.24(13) . . ?
C013 C012 C011 119.77(14) . . ?
C011 C010 C009 121.08(15) . . ?
C021 C022 C023 119.58(14) . . ?
C007 C008 C003 119.81(13) . . ?
C026 C025 C024 121.34(14) . . ?
N002 C002 S002 179.41(14) . . ?
C003 C004 C005 119.82(13) . . ?
N005 C020 C019 122.53(13) . . ?
C004 C005 C006 121.45(14) . . ?
C010 C009 C014 118.12(14) . . ?
C010 C009 C006 121.13(13) . . ?
C014 C009 C006 120.70(13) . . ?
C016 C017 C018 118.84(14) . . ?
C007 C006 C005 117.91(13) . . ?
C007 C006 C009 121.81(13) . . ?
C005 C006 C009 120.27(13) . . ?
C019 C018 C017 118.55(14) . . ?
N001 C001 S001 177.04(13) . . ?
C012 C011 C010 119.95(15) . . ?
C025 C026 C021 119.22(14) . . ?
N006 C028 C029 122.65(18) . . ?
N006 C028 C027 113.36(13) . . ?
C029 C028 C027 124.00(19) . . ?
C013 C014 C009 120.88(15) . . ?
C012 C013 C014 120.19(15) . . ?
C022 C023 C024 120.92(14) . . ?
N004 C027 C028 115.81(16) . . ?
C018 C019 C020 119.69(14) . . ?
N006 C032 C031 121.2(2) . . ?
C030 C031 C032 120.3(2) . . ?
C030 C029 C028 118.2(2) . . ?
C031 C030 C029 119.07(18) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 116.1(6) . . ?
C6A C1A C024 123.6(6) . . ?
C1A C2A C3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B C024 125.8(7) . . ?
C6B C1B C024 114.1(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 1.9293(14) . ?
Fe01 N001 1.9367(12) . ?
Fe01 N006 1.9429(12) . ?
Fe01 N004 1.9581(13) . ?
Fe01 N005 1.9589(11) . ?
Fe01 N003 1.9598(12) . ?
S002 C002 1.6233(16) . ?
S001 C001 1.6220(15) . ?
N005 C020 1.3318(17) . ?
N005 C016 1.3454(17) . ?
N006 C032 1.335(2) . ?
N006 C028 1.348(2) . ?
N003 C015 1.2797(17) . ?
N003 C003 1.4231(17) . ?
N004 C027 1.2757(19) . ?
N004 C021 1.4231(18) . ?
N002 C002 1.153(2) . ?
N001 C001 1.1499(19) . ?
C015 C016 1.4401(18) . ?
C016 C017 1.3737(19) . ?
C003 C004 1.375(2) . ?
C003 C008 1.3818(19) . ?
C021 C022 1.376(2) . ?
C021 C026 1.379(2) . ?
C024 C023 1.382(2) . ?
C024 C025 1.386(2) . ?
C024 C1B 1.472(6) . ?
C024 C1A 1.482(5) . ?
C007 C008 1.3770(19) . ?
C007 C006 1.383(2) . ?
C012 C013 1.371(2) . ?
C012 C011 1.375(2) . ?
C010 C011 1.380(2) . ?
C010 C009 1.382(2) . ?
C022 C023 1.378(2) . ?
C025 C026 1.373(2) . ?
C004 C005 1.376(2) . ?
C020 C019 1.372(2) . ?
C005 C006 1.383(2) . ?
C009 C014 1.384(2) . ?
C009 C006 1.4782(19) . ?
C017 C018 1.376(2) . ?
C018 C019 1.369(2) . ?
C028 C029 1.378(2) . ?
C028 C027 1.438(2) . ?
C014 C013 1.380(2) . ?
C032 C031 1.379(3) . ?
C031 C030 1.363(4) . ?
C029 C030 1.378(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 . ?
