#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312182.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_2312182
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                 115.7966(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.38860(10)
_cell_length_b                   12.27740(10)
_cell_length_c                   16.93940(10)
_cell_measurement_reflns_used    16115
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.788
_cell_measurement_theta_min      1.881
_cell_volume                     3255.95(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  0.0340
_diffrn_reflns_av_unetI/netI     0.0329
_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            24395
_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         25.078
_diffrn_reflns_theta_min         1.886
_exptl_absorpt_coefficient_mu    0.462
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0049(6)
_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   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7592
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0362
_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)+(0.0538P)²+0.9057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1056
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6953
_reflns_number_total             7592
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_189K.cif
_cod_data_source_block           SC2_189K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312182
_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 0.75503(2) 0.29035(2) 0.81501(2) 0.03623(8) Uani 1 1 d . . . . .
S002 S 0.54641(3) 0.33292(4) 0.91743(3) 0.04570(11) Uani 1 1 d . . . . .
S001 S 0.94774(3) 0.13548(4) 1.07738(3) 0.05424(13) Uani 1 1 d . . . . .
N005 N 0.71337(8) 0.13877(9) 0.79446(8) 0.0341(2) Uani 1 1 d . . . . .
N006 N 0.79866(10) 0.43841(11) 0.82356(9) 0.0474(3) Uani 1 1 d . . . . .
N003 N 0.66944(8) 0.30329(10) 0.69144(8) 0.0363(3) Uani 1 1 d . . . . .
N004 N 0.83937(9) 0.26661(10) 0.76727(8) 0.0389(3) Uani 1 1 d . . . . .
N002 N 0.67186(10) 0.32566(13) 0.85795(9) 0.0492(3) Uani 1 1 d . . . . .
N001 N 0.83940(9) 0.25447(11) 0.93287(9) 0.0428(3) Uani 1 1 d . . . . .
C015 C 0.63607(10) 0.21254(12) 0.65530(10) 0.0387(3) Uani 1 1 d . . . . .
H015 H 0.598647 0.208267 0.596055 0.046 Uiso 1 1 calc R U . . .
C016 C 0.65919(10) 0.11764(12) 0.71058(10) 0.0370(3) Uani 1 1 d . . . . .
C003 C 0.64984(10) 0.39713(12) 0.63694(9) 0.0371(3) Uani 1 1 d . . . . .
C021 C 0.85142(10) 0.16761(13) 0.73058(10) 0.0389(3) Uani 1 1 d . . . . .
C024 C 0.86611(10) -0.02833(14) 0.65785(11) 0.0428(3) Uani 1 1 d D . . . .
C007 C 0.60315(11) 0.58170(13) 0.60842(11) 0.0428(3) Uani 1 1 d . . . . .
H007 H 0.583807 0.644402 0.624873 0.051 Uiso 1 1 calc R U . . .
C012 C 0.57122(13) 0.86410(15) 0.37253(13) 0.0521(4) Uani 1 1 d . . . . .
H012 H 0.563484 0.925799 0.338031 0.063 Uiso 1 1 calc R U . . .
C010 C 0.56190(11) 0.67189(14) 0.38574(11) 0.0441(3) Uani 1 1 d . . . . .
H010 H 0.547233 0.603862 0.359209 0.053 Uiso 1 1 calc R U . . .
C022 C 0.83298(12) 0.16231(14) 0.64293(11) 0.0453(4) Uani 1 1 d . . . . .
H022 H 0.815199 0.224296 0.608051 0.054 Uiso 1 1 calc R U . . .
C008 C 0.62237(11) 0.49107(13) 0.66149(10) 0.0412(3) Uani 1 1 d . . . . .
H008 H 0.616868 0.493165 0.713676 0.049 Uiso 1 1 calc R U . . .
C025 C 0.88384(10) -0.02089(14) 0.74561(11) 0.0436(3) Uani 1 1 d . . . . .
H025 H 0.900494 -0.083075 0.780363 0.052 Uiso 1 1 calc R U . . .
C002 C 0.62009(11) 0.32955(12) 0.88321(10) 0.0405(3) Uani 1 1 d . . . . .
C004 C 0.65774(11) 0.39479(12) 0.55969(10) 0.0421(3) Uani 1 1 d . . . . .
H004 H 0.675839 0.331512 0.542657 0.051 Uiso 1 1 calc R U . . .
C020 C 0.73553(10) 0.05603(12) 0.85070(10) 0.0406(3) Uani 1 1 d . . . . .
H020 H 0.771820 0.069513 0.909265 0.049 Uiso 1 1 calc R U . . .
C005 C 0.63889(11) 0.48599(13) 0.50764(11) 0.0434(3) Uani 1 1 d . . . . .
H005 H 0.644326 0.483528 0.455426 0.052 Uiso 1 1 calc R U . . .
C009 C 0.59548(10) 0.67964(13) 0.47598(11) 0.0399(3) Uani 1 1 d . . . . .
C017 C 0.62816(12) 0.01518(13) 0.68139(11) 0.0466(4) Uani 1 1 d . . . . .
H017 H 0.590994 0.003305 0.622829 0.056 Uiso 1 1 calc R U . . .
C006 C 0.61201(10) 0.58136(12) 0.53121(10) 0.0392(3) Uani 1 1 d . . . . .
C018 C 0.65306(12) -0.06946(13) 0.74034(12) 0.0498(4) Uani 1 1 d . . . . .
H018 H 0.633492 -0.139831 0.722337 0.060 Uiso 1 1 calc R U . . .
C001 C 0.88492(10) 0.20756(12) 0.99394(11) 0.0398(3) Uani 1 1 d . . . . .
C011 C 0.54973(12) 0.76355(16) 0.33423(12) 0.0498(4) Uani 1 1 d . . . . .
H011 H 0.526954 0.756879 0.273582 0.060 Uiso 1 1 calc R U . . .
C026 C 0.87744(10) 0.07603(13) 0.78256(10) 0.0416(3) Uani 1 1 d . . . . .
H026 H 0.890481 0.079874 0.841873 0.050 Uiso 1 1 calc R U . . .
C028 C 0.85895(13) 0.45101(15) 0.79443(12) 0.0544(4) Uani 1 1 d . . . . .
C014 C 0.61615(13) 0.78203(13) 0.51321(12) 0.0489(4) Uani 1 1 d . . . . .
H014 H 0.638478 0.789320 0.573781 0.059 Uiso 1 1 calc R U . . .
C013 C 0.60424(14) 0.87356(14) 0.46202(13) 0.0552(4) Uani 1 1 d . . . . .
H013 H 0.618592 0.941827 0.488181 0.066 Uiso 1 1 calc R U . . .
C023 C 0.84104(12) 0.06479(15) 0.60733(11) 0.0477(4) Uani 1 1 d . . . . .
H023 H 0.829426 0.061531 0.548351 0.057 Uiso 1 1 calc R U . . .
C027 C 0.87813(12) 0.35190(15) 0.76091(12) 0.0492(4) Uani 1 1 d . . . . .
H027 H 0.916480 0.350280 0.736127 0.059 Uiso 1 1 calc R U . . .
C019 C 0.70718(11) -0.04820(13) 0.82602(11) 0.0457(4) Uani 1 1 d . . . . .
H019 H 0.724590 -0.104077 0.867189 0.055 Uiso 1 1 calc R U . . .
C032 C 0.77581(15) 0.52501(16) 0.85613(12) 0.0616(5) Uani 1 1 d . . . . .
H032 H 0.734539 0.517168 0.876773 0.074 Uiso 1 1 calc R U . . .
C031 C 0.8117(2) 0.62450(18) 0.85971(18) 0.0827(8) Uani 1 1 d . . . . .
H031 H 0.793836 0.683834 0.881614 0.099 Uiso 1 1 calc R U . . .
C029 C 0.89847(19) 0.54913(18) 0.79725(17) 0.0784(7) Uani 1 1 d . . . . .
H029 H 0.940155 0.555613 0.777050 0.094 Uiso 1 1 calc R U . . .
C030 C 0.8736(2) 0.63816(18) 0.8315(2) 0.0943(10) Uani 1 1 d . . . . .
H030 H 0.898834 0.705939 0.835095 0.113 Uiso 1 1 calc R U . . .
C1A C 0.8737(7) -0.1335(4) 0.6183(7) 0.0490(17) Uani 0.57(3) 1 d DG . P A 1
C2A C 0.8313(7) -0.2217(7) 0.6327(6) 0.0660(18) Uani 0.57(3) 1 d G . P A 1
H2A H 0.797143 -0.211741 0.661767 0.079 Uiso 0.57(3) 1 calc R U P A 1
C3A C 0.8400(8) -0.3249(5) 0.6038(6) 0.0733(19) Uani 0.57(3) 1 d G . P A 1
H3A H 0.811696 -0.383895 0.613423 0.088 Uiso 0.57(3) 1 calc R U P A 1
C4A C 0.8911(7) -0.3398(6) 0.5603(7) 0.066(2) Uani 0.57(3) 1 d G . P A 1
H4A H 0.896962 -0.408841 0.540966 0.079 Uiso 0.57(3) 1 calc R U P A 1
C5A C 0.9335(6) -0.2516(10) 0.5459(6) 0.0636(19) Uani 0.57(3) 1 d G . P A 1
H5A H 0.967674 -0.261633 0.516852 0.076 Uiso 0.57(3) 1 calc R U P A 1
C6A C 0.9248(7) -0.1485(8) 0.5749(7) 0.0570(14) Uani 0.57(3) 1 d G . P A 1
H6A H 0.953121 -0.089477 0.565195 0.068 Uiso 0.57(3) 1 calc R U P A 1
C1B C 0.8791(10) -0.1326(7) 0.6235(10) 0.051(2) Uani 0.43(3) 1 d DG . P A 2
C2B C 0.8484(10) -0.2334(9) 0.6343(7) 0.058(2) Uani 0.43(3) 1 d G . P A 2
H2B H 0.816744 -0.238860 0.666447 0.069 Uiso 0.43(3) 1 calc R U P A 2
C3B C 0.8650(11) -0.3259(6) 0.5970(7) 0.068(2) Uani 0.43(3) 1 d G . P A 2
H3B H 0.844514 -0.393303 0.604228 0.082 Uiso 0.43(3) 1 calc R U P A 2
C4B C 0.9124(10) -0.3177(11) 0.5490(7) 0.065(3) Uani 0.43(3) 1 d G . P A 2
H4B H 0.923484 -0.379610 0.524040 0.077 Uiso 0.43(3) 1 calc R U P A 2
C5B C 0.9430(8) -0.2170(14) 0.5382(9) 0.067(2) Uani 0.43(3) 1 d G . P A 2
H5B H 0.974682 -0.211474 0.506068 0.080 Uiso 0.43(3) 1 calc R U P A 2
C6B C 0.9264(10) -0.1244(10) 0.5755(11) 0.066(2) Uani 0.43(3) 1 d G . P A 2
H6B H 0.946912 -0.057029 0.568286 0.079 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 91.04(6) . . ?
N002 Fe01 N006 95.38(7) . . ?
N001 Fe01 N006 92.27(6) . . ?
N002 Fe01 N005 90.04(6) . . ?
N001 Fe01 N005 91.29(5) . . ?
N006 Fe01 N005 173.46(6) . . ?
N002 Fe01 N003 92.22(6) . . ?
N001 Fe01 N003 171.41(5) . . ?
N006 Fe01 N003 95.33(5) . . ?
N005 Fe01 N003 80.77(5) . . ?
N002 Fe01 N004 175.27(6) . . ?
N001 Fe01 N004 91.37(6) . . ?
N006 Fe01 N004 80.45(6) . . ?
N005 Fe01 N004 93.98(5) . . ?
N003 Fe01 N004 85.96(5) . . ?
C020 N005 C016 117.45(13) . . ?
C020 N005 Fe01 128.66(10) . . ?
C016 N005 Fe01 113.78(10) . . ?
C032 N006 C028 118.60(18) . . ?
C032 N006 Fe01 126.61(16) . . ?
C028 N006 Fe01 114.78(12) . . ?
C015 N003 C003 117.60(13) . . ?
C015 N003 Fe01 114.29(10) . . ?
C003 N003 Fe01 127.57(10) . . ?
C027 N004 C021 118.77(15) . . ?
C027 N004 Fe01 115.24(12) . . ?
C021 N004 Fe01 125.49(10) . . ?
C002 N002 Fe01 169.36(15) . . ?
C001 N001 Fe01 162.88(13) . . ?
N003 C015 C016 116.93(13) . . ?
N005 C016 C017 122.82(14) . . ?
N005 C016 C015 113.61(13) . . ?
C017 C016 C015 123.57(14) . . ?
C004 C003 C008 119.70(14) . . ?
C004 C003 N003 120.42(13) . . ?
C008 C003 N003 119.88(14) . . ?
C026 C021 C022 120.53(15) . . ?
C026 C021 N004 119.23(14) . . ?
C022 C021 N004 120.15(14) . . ?
C023 C024 C025 118.30(15) . . ?
C023 C024 C1B 122.7(6) . . ?
C025 C024 C1B 118.9(6) . . ?
C023 C024 C1A 120.4(4) . . ?
C025 C024 C1A 121.3(4) . . ?
C008 C007 C006 121.33(14) . . ?
C011 C012 C013 119.77(16) . . ?
C009 C010 C011 121.13(16) . . ?
C023 C022 C021 119.58(15) . . ?
C007 C008 C003 119.75(15) . . ?
C026 C025 C024 121.55(15) . . ?
N002 C002 S002 178.84(16) . . ?
C005 C004 C003 119.96(14) . . ?
N005 C020 C019 122.78(15) . . ?
C004 C005 C006 121.41(15) . . ?
C010 C009 C014 117.91(15) . . ?
C010 C009 C006 121.11(15) . . ?
C014 C009 C006 120.94(15) . . ?
C016 C017 C018 118.74(15) . . ?
C007 C006 C005 117.83(14) . . ?
C007 C006 C009 121.73(14) . . ?
C005 C006 C009 120.42(14) . . ?
C019 C018 C017 118.71(15) . . ?
N001 C001 S001 177.05(15) . . ?
C012 C011 C010 119.98(17) . . ?
C025 C026 C021 119.07(15) . . ?
N006 C028 C029 122.9(2) . . ?
N006 C028 C027 113.42(15) . . ?
C029 C028 C027 123.7(2) . . ?
C013 C014 C009 121.09(17) . . ?
C012 C013 C014 120.12(17) . . ?
C022 C023 C024 120.96(15) . . ?
N004 C027 C028 116.00(17) . . ?
C018 C019 C020 119.48(15) . . ?
N006 C032 C031 121.3(3) . . ?
C032 C031 C030 120.7(2) . . ?
C028 C029 C030 117.5(3) . . ?
C031 C030 C029 119.0(2) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 116.1(6) . . ?
C6A C1A C024 123.7(6) . . ?
C3A C2A C1A 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 126.3(8) . . ?
C6B C1B C024 113.7(8) . . ?
C1B C2B C3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C4B C5B C6B 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(16) . ?
Fe01 N001 1.9451(14) . ?
Fe01 N006 1.9508(15) . ?
Fe01 N005 1.9723(12) . ?
Fe01 N003 1.9774(12) . ?
Fe01 N004 1.9804(14) . ?
S002 C002 1.6204(18) . ?
S001 C001 1.6218(17) . ?
N005 C020 1.3299(19) . ?
N005 C016 1.3448(18) . ?
N006 C032 1.336(2) . ?
N006 C028 1.348(3) . ?
N003 C015 1.2822(19) . ?
N003 C003 1.4219(18) . ?
N004 C027 1.275(2) . ?
N004 C021 1.422(2) . ?
N002 C002 1.154(2) . ?
N001 C001 1.147(2) . ?
C015 C016 1.438(2) . ?
C016 C017 1.373(2) . ?
C003 C004 1.374(2) . ?
C003 C008 1.380(2) . ?
C021 C026 1.377(2) . ?
C021 C022 1.377(2) . ?
C024 C023 1.380(2) . ?
C024 C025 1.384(2) . ?
C024 C1B 1.464(7) . ?
C024 C1A 1.487(5) . ?
C007 C008 1.377(2) . ?
C007 C006 1.382(2) . ?
C012 C011 1.369(3) . ?
C012 C013 1.372(3) . ?
C010 C009 1.382(2) . ?
C010 C011 1.383(2) . ?
C022 C023 1.375(2) . ?
C025 C026 1.371(2) . ?
C004 C005 1.374(2) . ?
C020 C019 1.370(2) . ?
C005 C006 1.382(2) . ?
C009 C014 1.382(2) . ?
C009 C006 1.476(2) . ?
C017 C018 1.374(2) . ?
C018 C019 1.368(2) . ?
C028 C029 1.377(3) . ?
C028 C027 1.442(3) . ?
C014 C013 1.379(2) . ?
C032 C031 1.361(3) . ?
C031 C030 1.366(5) . ?
C029 C030 1.391(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 . ?
