#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312180.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_2312180
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                 115.8161(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.39650(10)
_cell_length_b                   12.26410(10)
_cell_length_c                   16.92340(10)
_cell_measurement_reflns_used    16846
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.818
_cell_measurement_theta_min      1.882
_cell_volume                     3250.29(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  0.0352
_diffrn_reflns_av_unetI/netI     0.0335
_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            24404
_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         1.887
_exptl_absorpt_coefficient_mu    0.463
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0050(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   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7586
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0346
_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)+(0.0497P)²+0.9520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6986
_reflns_number_total             7586
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_183K.cif
_cod_data_source_block           SC2_183K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_cell_volume        3250.29(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312180
_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 0.75484(2) 0.28991(2) 0.81472(2) 0.03430(8) Uani 1 1 d . . . . .
S002 S 0.54635(3) 0.33246(3) 0.91729(3) 0.04385(11) Uani 1 1 d . . . . .
S001 S 0.94765(3) 0.13641(4) 1.07790(3) 0.05153(12) Uani 1 1 d . . . . .
N005 N 0.71360(8) 0.13854(9) 0.79461(8) 0.0331(2) Uani 1 1 d . . . . .
N006 N 0.79812(10) 0.43777(10) 0.82377(9) 0.0445(3) Uani 1 1 d . . . . .
N003 N 0.66943(8) 0.30286(9) 0.69171(8) 0.0350(2) Uani 1 1 d . . . . .
N004 N 0.83889(8) 0.26636(10) 0.76730(8) 0.0373(3) Uani 1 1 d . . . . .
N002 N 0.67186(10) 0.32507(12) 0.85789(9) 0.0453(3) Uani 1 1 d . . . . .
N001 N 0.83914(9) 0.25459(11) 0.93259(8) 0.0407(3) Uani 1 1 d . . . . .
C015 C 0.63585(10) 0.21231(11) 0.65531(10) 0.0377(3) Uani 1 1 d . . . . .
H015 H 0.598321 0.208196 0.596028 0.045 Uiso 1 1 calc R U . . .
C016 C 0.65903(9) 0.11734(11) 0.71065(9) 0.0357(3) Uani 1 1 d . . . . .
C003 C 0.64994(9) 0.39702(11) 0.63722(9) 0.0355(3) Uani 1 1 d . . . . .
C021 C 0.85103(10) 0.16727(12) 0.73064(10) 0.0377(3) Uani 1 1 d . . . . .
C024 C 0.86609(10) -0.02871(13) 0.65793(11) 0.0413(3) Uani 1 1 d D . . . .
C007 C 0.60301(11) 0.58191(12) 0.60875(10) 0.0413(3) Uani 1 1 d . . . . .
H007 H 0.583502 0.644527 0.625213 0.050 Uiso 1 1 calc R U . . .
C012 C 0.57136(12) 0.86482(14) 0.37283(12) 0.0502(4) Uani 1 1 d . . . . .
H012 H 0.563707 0.926591 0.338325 0.060 Uiso 1 1 calc R U . . .
C010 C 0.56199(10) 0.67232(13) 0.38587(11) 0.0426(3) Uani 1 1 d . . . . .
H010 H 0.547480 0.604225 0.359258 0.051 Uiso 1 1 calc R U . . .
C022 C 0.83267(11) 0.16206(13) 0.64306(10) 0.0437(3) Uani 1 1 d . . . . .
H022 H 0.814865 0.224158 0.608193 0.052 Uiso 1 1 calc R U . . .
C008 C 0.62234(10) 0.49084(12) 0.66182(10) 0.0396(3) Uani 1 1 d . . . . .
H008 H 0.616779 0.492725 0.714020 0.047 Uiso 1 1 calc R U . . .
C025 C 0.88389(10) -0.02154(13) 0.74585(10) 0.0422(3) Uani 1 1 d . . . . .
H025 H 0.900665 -0.083799 0.780619 0.051 Uiso 1 1 calc R U . . .
C002 C 0.62007(10) 0.32870(12) 0.88293(9) 0.0381(3) Uani 1 1 d . . . . .
C004 C 0.65796(11) 0.39471(12) 0.55994(10) 0.0406(3) Uani 1 1 d . . . . .
H004 H 0.676125 0.331415 0.542910 0.049 Uiso 1 1 calc R U . . .
C020 C 0.73581(10) 0.05589(12) 0.85115(10) 0.0391(3) Uani 1 1 d . . . . .
H020 H 0.772146 0.069489 0.909747 0.047 Uiso 1 1 calc R U . . .
C005 C 0.63907(11) 0.48616(12) 0.50789(10) 0.0420(3) Uani 1 1 d . . . . .
H005 H 0.644509 0.483792 0.455634 0.050 Uiso 1 1 calc R U . . .
C009 C 0.59549(10) 0.67991(12) 0.47623(10) 0.0383(3) Uani 1 1 d . . . . .
C017 C 0.62796(11) 0.01459(13) 0.68168(11) 0.0444(3) Uani 1 1 d . . . . .
H017 H 0.590635 0.002599 0.623118 0.053 Uiso 1 1 calc R U . . .
C006 C 0.61210(10) 0.58177(12) 0.53156(10) 0.0378(3) Uani 1 1 d . . . . .
C018 C 0.65304(12) -0.07017(13) 0.74079(12) 0.0479(4) Uani 1 1 d . . . . .
H018 H 0.633545 -0.140671 0.722882 0.057 Uiso 1 1 calc R U . . .
C001 C 0.88471(10) 0.20804(12) 0.99401(10) 0.0382(3) Uani 1 1 d . . . . .
C011 C 0.54970(12) 0.76396(15) 0.33440(11) 0.0479(4) Uani 1 1 d . . . . .
H011 H 0.526721 0.757328 0.273669 0.057 Uiso 1 1 calc R U . . .
C026 C 0.87729(10) 0.07553(13) 0.78277(10) 0.0403(3) Uani 1 1 d . . . . .
H026 H 0.890356 0.079396 0.842155 0.048 Uiso 1 1 calc R U . . .
C028 C 0.85855(13) 0.45078(14) 0.79481(11) 0.0516(4) Uani 1 1 d . . . . .
C014 C 0.61623(12) 0.78255(13) 0.51360(12) 0.0469(4) Uani 1 1 d . . . . .
H014 H 0.638525 0.789847 0.574243 0.056 Uiso 1 1 calc R U . . .
C013 C 0.60434(13) 0.87418(14) 0.46230(13) 0.0529(4) Uani 1 1 d . . . . .
H013 H 0.618750 0.942509 0.488503 0.064 Uiso 1 1 calc R U . . .
C023 C 0.84080(11) 0.06442(14) 0.60725(11) 0.0460(4) Uani 1 1 d . . . . .
H023 H 0.829101 0.061181 0.548191 0.055 Uiso 1 1 calc R U . . .
C027 C 0.87789(12) 0.35182(14) 0.76136(11) 0.0478(4) Uani 1 1 d . . . . .
H027 H 0.916490 0.350265 0.736893 0.057 Uiso 1 1 calc R U . . .
C019 C 0.70727(11) -0.04861(13) 0.82648(11) 0.0442(3) Uani 1 1 d . . . . .
H019 H 0.724682 -0.104450 0.867781 0.053 Uiso 1 1 calc R U . . .
C032 C 0.77523(14) 0.52459(14) 0.85631(12) 0.0572(5) Uani 1 1 d . . . . .
H032 H 0.734107 0.516660 0.877128 0.069 Uiso 1 1 calc R U . . .
C031 C 0.81101(19) 0.62492(17) 0.85964(16) 0.0779(7) Uani 1 1 d . . . . .
H031 H 0.792909 0.684470 0.881163 0.093 Uiso 1 1 calc R U . . .
C029 C 0.89782(18) 0.54932(17) 0.79760(16) 0.0740(7) Uani 1 1 d . . . . .
H029 H 0.939473 0.555935 0.777378 0.089 Uiso 1 1 calc R U . . .
C030 C 0.8730(2) 0.63815(17) 0.83161(18) 0.0884(9) Uani 1 1 d . . . . .
H030 H 0.898356 0.705924 0.835283 0.106 Uiso 1 1 calc R U . . .
C1A C 0.8723(8) -0.1334(5) 0.6168(8) 0.0460(16) Uani 0.55(3) 1 d DG . P A 1
C2A C 0.8309(7) -0.2219(7) 0.6324(6) 0.0620(18) Uani 0.55(3) 1 d G . P A 1
H2A H 0.796620 -0.211845 0.661329 0.074 Uiso 0.55(3) 1 calc R U P A 1
C3A C 0.8408(7) -0.3255(5) 0.6048(6) 0.0691(19) Uani 0.55(3) 1 d G . P A 1
H3A H 0.813076 -0.384755 0.615218 0.083 Uiso 0.55(3) 1 calc R U P A 1
C4A C 0.8920(7) -0.3406(6) 0.5615(7) 0.061(2) Uani 0.55(3) 1 d G . P A 1
H4A H 0.898581 -0.409917 0.543041 0.074 Uiso 0.55(3) 1 calc R U P A 1
C5A C 0.9334(7) -0.2521(10) 0.5459(6) 0.0598(18) Uani 0.55(3) 1 d G . P A 1
H5A H 0.967628 -0.262169 0.516972 0.072 Uiso 0.55(3) 1 calc R U P A 1
C6A C 0.9235(7) -0.1485(7) 0.5735(8) 0.0539(14) Uani 0.55(3) 1 d G . P A 1
H6A H 0.951172 -0.089257 0.563082 0.065 Uiso 0.55(3) 1 calc R U P A 1
C1B C 0.8805(9) -0.1339(6) 0.6251(9) 0.0481(18) Uani 0.45(3) 1 d DG . P A 2
C2B C 0.8482(9) -0.2343(8) 0.6343(7) 0.0538(18) Uani 0.45(3) 1 d G . P A 2
H2B H 0.816330 -0.239666 0.666227 0.065 Uiso 0.45(3) 1 calc R U P A 2
C3B C 0.8637(10) -0.3267(6) 0.5959(7) 0.067(2) Uani 0.45(3) 1 d G . P A 2
H3B H 0.842121 -0.393880 0.602049 0.080 Uiso 0.45(3) 1 calc R U P A 2
C4B C 0.9114(9) -0.3187(10) 0.5482(7) 0.064(2) Uani 0.45(3) 1 d G . P A 2
H4B H 0.921746 -0.380485 0.522500 0.076 Uiso 0.45(3) 1 calc R U P A 2
C5B C 0.9437(8) -0.2182(14) 0.5390(8) 0.066(2) Uani 0.45(3) 1 d G . P A 2
H5B H 0.975581 -0.212876 0.507128 0.079 Uiso 0.45(3) 1 calc R U P A 2
C6B C 0.9282(9) -0.1258(10) 0.5775(10) 0.065(2) Uani 0.45(3) 1 d G . P A 2
H6B H 0.949792 -0.058661 0.571306 0.078 Uiso 0.45(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 90.90(6) . . ?
N002 Fe01 N006 95.14(7) . . ?
N001 Fe01 N006 91.94(6) . . ?
N002 Fe01 N005 89.99(6) . . ?
N001 Fe01 N005 91.30(5) . . ?
N006 Fe01 N005 173.89(6) . . ?
N002 Fe01 N003 92.17(6) . . ?
N001 Fe01 N003 171.65(5) . . ?
N006 Fe01 N003 95.51(5) . . ?
N005 Fe01 N003 80.94(5) . . ?
N002 Fe01 N004 175.34(6) . . ?
N001 Fe01 N004 91.33(6) . . ?
N006 Fe01 N004 80.69(6) . . ?
N005 Fe01 N004 94.05(5) . . ?
N003 Fe01 N004 86.18(5) . . ?
C020 N005 C016 117.53(12) . . ?
C020 N005 Fe01 128.70(10) . . ?
C016 N005 Fe01 113.68(9) . . ?
C032 N006 C028 118.34(16) . . ?
C032 N006 Fe01 126.94(14) . . ?
C028 N006 Fe01 114.72(11) . . ?
C015 N003 C003 117.50(12) . . ?
C015 N003 Fe01 114.51(10) . . ?
C003 N003 Fe01 127.44(9) . . ?
C027 N004 C021 118.86(14) . . ?
C027 N004 Fe01 115.20(12) . . ?
C021 N004 Fe01 125.48(10) . . ?
C002 N002 Fe01 169.24(14) . . ?
C001 N001 Fe01 163.00(13) . . ?
N003 C015 C016 116.70(13) . . ?
N005 C016 C017 122.72(14) . . ?
N005 C016 C015 113.56(12) . . ?
C017 C016 C015 123.71(14) . . ?
C004 C003 C008 119.82(13) . . ?
C004 C003 N003 120.35(13) . . ?
C008 C003 N003 119.83(13) . . ?
C022 C021 C026 120.56(14) . . ?
C022 C021 N004 120.09(14) . . ?
C026 C021 N004 119.28(13) . . ?
C023 C024 C025 118.48(15) . . ?
C023 C024 C1B 123.6(5) . . ?
C025 C024 C1B 117.8(5) . . ?
C023 C024 C1A 119.5(5) . . ?
C025 C024 C1A 122.0(5) . . ?
C008 C007 C006 121.21(14) . . ?
C013 C012 C011 119.72(15) . . ?
C011 C010 C009 121.21(16) . . ?
C021 C022 C023 119.64(15) . . ?
C003 C008 C007 119.81(14) . . ?
C026 C025 C024 121.38(15) . . ?
N002 C002 S002 179.20(15) . . ?
C003 C004 C005 119.86(14) . . ?
N005 C020 C019 122.65(14) . . ?
C004 C005 C006 121.46(15) . . ?
C010 C009 C014 117.85(15) . . ?
C010 C009 C006 121.29(14) . . ?
C014 C009 C006 120.81(14) . . ?
C016 C017 C018 118.85(15) . . ?
C007 C006 C005 117.82(14) . . ?
C007 C006 C009 121.85(13) . . ?
C005 C006 C009 120.32(14) . . ?
C019 C018 C017 118.61(14) . . ?
N001 C001 S001 177.01(14) . . ?
C012 C011 C010 120.00(16) . . ?
C025 C026 C021 119.11(14) . . ?
N006 C028 C029 123.0(2) . . ?
N006 C028 C027 113.31(14) . . ?
C029 C028 C027 123.7(2) . . ?
C013 C014 C009 121.03(17) . . ?
C012 C013 C014 120.20(16) . . ?
C022 C023 C024 120.82(15) . . ?
N004 C027 C028 115.98(17) . . ?
C018 C019 C020 119.62(14) . . ?
N006 C032 C031 121.4(2) . . ?
C030 C031 C032 120.4(2) . . ?
C028 C029 C030 117.7(3) . . ?
C031 C030 C029 119.2(2) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 115.9(6) . . ?
C6A C1A C024 123.7(6) . . ?
C3A C2A C1A 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 126.3(7) . . ?
C6B C1B C024 113.6(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(15) . ?
Fe01 N001 1.9415(13) . ?
Fe01 N006 1.9438(14) . ?
Fe01 N005 1.9656(12) . ?
Fe01 N003 1.9680(12) . ?
Fe01 N004 1.9716(14) . ?
S002 C002 1.6232(17) . ?
S001 C001 1.6224(16) . ?
N005 C020 1.3305(18) . ?
N005 C016 1.3464(18) . ?
N006 C032 1.337(2) . ?
N006 C028 1.349(3) . ?
N003 C015 1.2808(18) . ?
N003 C003 1.4235(17) . ?
N004 C027 1.276(2) . ?
N004 C021 1.4215(19) . ?
N002 C002 1.151(2) . ?
N001 C001 1.148(2) . ?
C015 C016 1.4379(19) . ?
C016 C017 1.375(2) . ?
C003 C004 1.375(2) . ?
C003 C008 1.379(2) . ?
C021 C022 1.375(2) . ?
C021 C026 1.379(2) . ?
C024 C023 1.380(2) . ?
C024 C025 1.384(2) . ?
C024 C1B 1.468(6) . ?
C024 C1A 1.487(5) . ?
C007 C008 1.380(2) . ?
C007 C006 1.383(2) . ?
C012 C013 1.370(3) . ?
C012 C011 1.372(3) . ?
C010 C011 1.380(2) . ?
C010 C009 1.382(2) . ?
C022 C023 1.377(2) . ?
C025 C026 1.372(2) . ?
C004 C005 1.375(2) . ?
C020 C019 1.372(2) . ?
C005 C006 1.385(2) . ?
C009 C014 1.384(2) . ?
C009 C006 1.474(2) . ?
C017 C018 1.375(2) . ?
C018 C019 1.368(2) . ?
C028 C029 1.379(2) . ?
C028 C027 1.440(3) . ?
C014 C013 1.380(2) . ?
C032 C031 1.369(3) . ?
C031 C030 1.364(4) . ?
C029 C030 1.386(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 . ?
