#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312181.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_2312181
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                 115.8577(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.35810(10)
_cell_length_b                   12.24650(10)
_cell_length_c                   16.90540(10)
_cell_measurement_reflns_used    19145
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.994
_cell_measurement_theta_min      1.89
_cell_volume                     3233.88(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 0.939
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.63582
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.939
_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            24198
_diffrn_reflns_point_group_measured_fraction_full 0.971
_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         1.890
_exptl_absorpt_coefficient_mu    0.465
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0042(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   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7547
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0326
_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)+(0.0498P)²+0.9356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7014
_reflns_number_total             7547
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_159K.cif
_cod_data_source_block           SC2_159K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312181
_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) 0.28963(2) 0.81413(2) 0.02836(7) Uani 1 1 d . . . . .
S002 S 0.54608(2) 0.33195(3) 0.91710(2) 0.03679(10) Uani 1 1 d . . . . .
S001 S 0.94765(3) 0.13776(3) 1.07851(3) 0.04245(11) Uani 1 1 d . . . . .
N005 N 0.71381(7) 0.13860(9) 0.79468(7) 0.0282(2) Uani 1 1 d . . . . .
N006 N 0.79806(9) 0.43770(10) 0.82364(8) 0.0369(3) Uani 1 1 d . . . . .
N003 N 0.66954(8) 0.30264(9) 0.69169(7) 0.0298(2) Uani 1 1 d . . . . .
N004 N 0.83883(8) 0.26622(10) 0.76748(8) 0.0316(2) Uani 1 1 d . . . . .
N002 N 0.67189(9) 0.32492(10) 0.85751(8) 0.0363(3) Uani 1 1 d . . . . .
N001 N 0.83907(8) 0.25528(10) 0.93210(8) 0.0338(2) Uani 1 1 d . . . . .
C015 C 0.63559(9) 0.21211(11) 0.65519(9) 0.0320(3) Uani 1 1 d . . . . .
H015 H 0.597714 0.208067 0.595883 0.038 Uiso 1 1 calc R U . . .
C016 C 0.65910(9) 0.11685(11) 0.71074(9) 0.0305(3) Uani 1 1 d . . . . .
C003 C 0.65000(9) 0.39702(11) 0.63729(9) 0.0304(3) Uani 1 1 d . . . . .
C021 C 0.85078(9) 0.16695(11) 0.73094(9) 0.0325(3) Uani 1 1 d . . . . .
C024 C 0.86582(9) -0.02977(12) 0.65807(10) 0.0353(3) Uani 1 1 d D . . . .
C007 C 0.60268(10) 0.58220(11) 0.60872(10) 0.0351(3) Uani 1 1 d . . . . .
H007 H 0.583079 0.644873 0.625183 0.042 Uiso 1 1 calc R U . . .
C012 C 0.57125(11) 0.86614(13) 0.37299(11) 0.0420(3) Uani 1 1 d . . . . .
H012 H 0.563529 0.928114 0.338547 0.050 Uiso 1 1 calc R U . . .
C010 C 0.56210(10) 0.67302(12) 0.38569(10) 0.0358(3) Uani 1 1 d . . . . .
H010 H 0.547703 0.604848 0.358979 0.043 Uiso 1 1 calc R U . . .
C022 C 0.83246(10) 0.16151(12) 0.64307(10) 0.0372(3) Uani 1 1 d . . . . .
H022 H 0.814662 0.223646 0.608095 0.045 Uiso 1 1 calc R U . . .
C008 C 0.62202(10) 0.49091(11) 0.66183(9) 0.0339(3) Uani 1 1 d . . . . .
H008 H 0.616208 0.492648 0.713961 0.041 Uiso 1 1 calc R U . . .
C025 C 0.88364(9) -0.02237(12) 0.74619(10) 0.0363(3) Uani 1 1 d . . . . .
H025 H 0.900244 -0.084722 0.781031 0.044 Uiso 1 1 calc R U . . .
C002 C 0.61988(9) 0.32814(11) 0.88256(9) 0.0315(3) Uani 1 1 d . . . . .
C004 C 0.65808(10) 0.39475(11) 0.55999(9) 0.0344(3) Uani 1 1 d . . . . .
H004 H 0.676285 0.331357 0.542957 0.041 Uiso 1 1 calc R U . . .
C020 C 0.73604(9) 0.05624(11) 0.85182(9) 0.0334(3) Uani 1 1 d . . . . .
H020 H 0.772144 0.070324 0.910522 0.040 Uiso 1 1 calc R U . . .
C005 C 0.63917(10) 0.48648(11) 0.50779(10) 0.0352(3) Uani 1 1 d . . . . .
H005 H 0.644794 0.484213 0.455571 0.042 Uiso 1 1 calc R U . . .
C009 C 0.59546(9) 0.68055(11) 0.47615(10) 0.0326(3) Uani 1 1 d . . . . .
C017 C 0.62794(10) 0.01392(12) 0.68189(10) 0.0376(3) Uani 1 1 d . . . . .
H017 H 0.590436 0.001754 0.623288 0.045 Uiso 1 1 calc R U . . .
C006 C 0.61191(9) 0.58219(11) 0.53147(9) 0.0322(3) Uani 1 1 d . . . . .
C018 C 0.65330(11) -0.07086(12) 0.74137(11) 0.0399(3) Uani 1 1 d . . . . .
H018 H 0.633972 -0.141580 0.723617 0.048 Uiso 1 1 calc R U . . .
C001 C 0.88469(9) 0.20899(11) 0.99395(9) 0.0318(3) Uani 1 1 d . . . . .
C011 C 0.54979(10) 0.76491(13) 0.33429(10) 0.0400(3) Uani 1 1 d . . . . .
H011 H 0.526969 0.758367 0.273480 0.048 Uiso 1 1 calc R U . . .
C026 C 0.87732(9) 0.07486(12) 0.78310(9) 0.0347(3) Uani 1 1 d . . . . .
H026 H 0.890765 0.078771 0.842638 0.042 Uiso 1 1 calc R U . . .
C028 C 0.85896(11) 0.45053(13) 0.79528(11) 0.0433(4) Uani 1 1 d . . . . .
C014 C 0.61610(11) 0.78330(12) 0.51385(11) 0.0391(3) Uani 1 1 d . . . . .
H014 H 0.638372 0.790423 0.574577 0.047 Uiso 1 1 calc R U . . .
C013 C 0.60411(12) 0.87521(13) 0.46262(12) 0.0441(4) Uani 1 1 d . . . . .
H013 H 0.618365 0.943589 0.488981 0.053 Uiso 1 1 calc R U . . .
C023 C 0.84062(10) 0.06372(13) 0.60734(10) 0.0392(3) Uani 1 1 d . . . . .
H023 H 0.829026 0.060497 0.548236 0.047 Uiso 1 1 calc R U . . .
C027 C 0.87828(11) 0.35169(13) 0.76193(10) 0.0404(3) Uani 1 1 d . . . . .
H027 H 0.917196 0.350021 0.737744 0.048 Uiso 1 1 calc R U . . .
C019 C 0.70770(10) -0.04867(12) 0.82740(10) 0.0373(3) Uani 1 1 d . . . . .
H019 H 0.725280 -0.104379 0.868951 0.045 Uiso 1 1 calc R U . . .
C032 C 0.77476(12) 0.52440(13) 0.85597(11) 0.0469(4) Uani 1 1 d . . . . .
H032 H 0.733214 0.516511 0.876348 0.056 Uiso 1 1 calc R U . . .
C031 C 0.81130(16) 0.62559(14) 0.85968(14) 0.0632(6) Uani 1 1 d . . . . .
H031 H 0.793147 0.685429 0.880974 0.076 Uiso 1 1 calc R U . . .
C029 C 0.89838(15) 0.54939(15) 0.79859(14) 0.0616(5) Uani 1 1 d . . . . .
H029 H 0.940339 0.555828 0.778636 0.074 Uiso 1 1 calc R U . . .
C030 C 0.87406(18) 0.63813(16) 0.83215(16) 0.0720(7) Uani 1 1 d . . . . .
H030 H 0.899923 0.705709 0.836074 0.086 Uiso 1 1 calc R U . . .
C1A C 0.8700(7) -0.1339(5) 0.6145(7) 0.0360(13) Uani 0.54(3) 1 d DG . P A 1
C2A C 0.8301(7) -0.2228(7) 0.6320(6) 0.0504(15) Uani 0.54(3) 1 d G . P A 1
H2A H 0.796277 -0.212702 0.661515 0.061 Uiso 0.54(3) 1 calc R U P A 1
C3A C 0.8409(7) -0.3269(5) 0.6056(6) 0.0585(16) Uani 0.54(3) 1 d G . P A 1
H3A H 0.814247 -0.386381 0.617332 0.070 Uiso 0.54(3) 1 calc R U P A 1
C4A C 0.8915(7) -0.3420(6) 0.5615(7) 0.0524(18) Uani 0.54(3) 1 d G . P A 1
H4A H 0.898734 -0.411652 0.543794 0.063 Uiso 0.54(3) 1 calc R U P A 1
C5A C 0.9314(7) -0.2531(9) 0.5439(6) 0.0510(16) Uani 0.54(3) 1 d G . P A 1
H5A H 0.965252 -0.263246 0.514440 0.061 Uiso 0.54(3) 1 calc R U P A 1
C6A C 0.9206(7) -0.1491(7) 0.5704(7) 0.0440(13) Uani 0.54(3) 1 d G . P A 1
H6A H 0.947283 -0.089567 0.558622 0.053 Uiso 0.54(3) 1 calc R U P A 1
C1B C 0.8822(8) -0.1366(6) 0.6283(8) 0.0361(15) Uani 0.46(3) 1 d DG . P A 2
C2B C 0.8476(8) -0.2362(8) 0.6359(6) 0.0427(15) Uani 0.46(3) 1 d G . P A 2
H2B H 0.815278 -0.240898 0.667491 0.051 Uiso 0.46(3) 1 calc R U P A 2
C3B C 0.8615(9) -0.3289(6) 0.5964(7) 0.056(2) Uani 0.46(3) 1 d G . P A 2
H3B H 0.838355 -0.395528 0.601466 0.067 Uiso 0.46(3) 1 calc R U P A 2
C4B C 0.9098(9) -0.3219(10) 0.5492(7) 0.052(2) Uani 0.46(3) 1 d G . P A 2
H4B H 0.919055 -0.383860 0.522706 0.062 Uiso 0.46(3) 1 calc R U P A 2
C5B C 0.9443(8) -0.2222(13) 0.5415(7) 0.0565(19) Uani 0.46(3) 1 d G . P A 2
H5B H 0.976681 -0.217561 0.509974 0.068 Uiso 0.46(3) 1 calc R U P A 2
C6B C 0.9305(8) -0.1296(9) 0.5811(9) 0.0529(19) Uani 0.46(3) 1 d G . P A 2
H6B H 0.953605 -0.062929 0.575998 0.063 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 90.61(5) . . ?
N002 Fe01 N006 94.87(6) . . ?
N001 Fe01 N006 91.53(5) . . ?
N002 Fe01 N003 92.18(5) . . ?
N001 Fe01 N003 172.05(5) . . ?
N006 Fe01 N003 95.64(5) . . ?
N002 Fe01 N005 89.91(5) . . ?
N001 Fe01 N005 91.36(5) . . ?
N006 Fe01 N005 174.39(5) . . ?
N003 Fe01 N005 81.21(5) . . ?
N002 Fe01 N004 175.37(5) . . ?
N001 Fe01 N004 91.29(5) . . ?
N006 Fe01 N004 80.87(6) . . ?
N003 Fe01 N004 86.48(5) . . ?
N005 Fe01 N004 94.25(5) . . ?
C020 N005 C016 117.57(12) . . ?
C020 N005 Fe01 128.65(10) . . ?
C016 N005 Fe01 113.70(9) . . ?
C032 N006 C028 118.55(14) . . ?
C032 N006 Fe01 126.96(13) . . ?
C028 N006 Fe01 114.48(10) . . ?
C015 N003 C003 117.52(12) . . ?
C015 N003 Fe01 114.59(9) . . ?
C003 N003 Fe01 127.36(9) . . ?
C027 N004 C021 119.04(14) . . ?
C027 N004 Fe01 115.29(11) . . ?
C021 N004 Fe01 125.22(9) . . ?
C002 N002 Fe01 168.94(12) . . ?
C001 N001 Fe01 162.93(12) . . ?
N003 C015 C016 116.55(12) . . ?
N005 C016 C017 122.90(13) . . ?
N005 C016 C015 113.34(12) . . ?
C017 C016 C015 123.75(13) . . ?
C004 C003 C008 119.86(12) . . ?
C004 C003 N003 120.25(12) . . ?
C008 C003 N003 119.89(12) . . ?
C022 C021 C026 120.30(14) . . ?
C022 C021 N004 120.11(13) . . ?
C026 C021 N004 119.53(13) . . ?
C023 C024 C025 118.33(14) . . ?
C023 C024 C1B 125.4(5) . . ?
C025 C024 C1B 116.1(5) . . ?
C023 C024 C1A 118.2(4) . . ?
C025 C024 C1A 123.5(4) . . ?
C008 C007 C006 121.23(13) . . ?
C013 C012 C011 119.64(14) . . ?
C011 C010 C009 121.15(14) . . ?
C023 C022 C021 119.71(14) . . ?
C003 C008 C007 119.78(13) . . ?
C026 C025 C024 121.42(14) . . ?
N002 C002 S002 179.48(14) . . ?
C003 C004 C005 119.89(13) . . ?
N005 C020 C019 122.55(13) . . ?
C004 C005 C006 121.37(14) . . ?
C010 C009 C014 117.98(14) . . ?
C010 C009 C006 121.27(13) . . ?
C014 C009 C006 120.70(13) . . ?
C016 C017 C018 118.77(14) . . ?
C007 C006 C005 117.85(13) . . ?
C007 C006 C009 121.91(13) . . ?
C005 C006 C009 120.23(13) . . ?
C019 C018 C017 118.53(13) . . ?
N001 C001 S001 177.05(13) . . ?
C012 C011 C010 120.01(15) . . ?
C025 C026 C021 119.30(13) . . ?
N006 C028 C029 122.69(18) . . ?
N006 C028 C027 113.30(13) . . ?
C029 C028 C027 124.01(18) . . ?
C013 C014 C009 120.96(15) . . ?
C012 C013 C014 120.25(15) . . ?
C022 C023 C024 120.91(14) . . ?
N004 C027 C028 115.97(15) . . ?
C018 C019 C020 119.64(13) . . ?
N006 C032 C031 121.1(2) . . ?
C030 C031 C032 120.25(19) . . ?
C030 C029 C028 118.3(2) . . ?
C031 C030 C029 119.03(18) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 115.4(6) . . ?
C6A C1A C024 123.9(6) . . ?
C3A C2A C1A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B C024 126.4(7) . . ?
C6B C1B C024 113.3(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 1.9284(14) . ?
Fe01 N001 1.9360(12) . ?
Fe01 N006 1.9421(12) . ?
Fe01 N003 1.9568(11) . ?
Fe01 N005 1.9575(11) . ?
Fe01 N004 1.9578(13) . ?
S002 C002 1.6236(16) . ?
S001 C001 1.6236(15) . ?
N005 C020 1.3321(17) . ?
N005 C016 1.3457(17) . ?
N006 C032 1.335(2) . ?
N006 C028 1.347(2) . ?
N003 C015 1.2807(17) . ?
N003 C003 1.4229(16) . ?
N004 C027 1.2765(19) . ?
N004 C021 1.4193(18) . ?
N002 C002 1.153(2) . ?
N001 C001 1.1487(19) . ?
C015 C016 1.4405(18) . ?
C016 C017 1.3745(19) . ?
C003 C004 1.374(2) . ?
C003 C008 1.3805(19) . ?
C021 C022 1.378(2) . ?
C021 C026 1.381(2) . ?
C024 C023 1.382(2) . ?
C024 C025 1.386(2) . ?
C024 C1B 1.473(6) . ?
C024 C1A 1.491(5) . ?
C007 C008 1.3805(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 1.376(2) . ?
C025 C026 1.371(2) . ?
C004 C005 1.3769(19) . ?
C020 C019 1.3733(19) . ?
C005 C006 1.3868(19) . ?
C009 C014 1.385(2) . ?
C009 C006 1.4745(18) . ?
C017 C018 1.377(2) . ?
C018 C019 1.372(2) . ?
C028 C029 1.380(2) . ?
C028 C027 1.435(2) . ?
C014 C013 1.380(2) . ?
C032 C031 1.381(3) . ?
C031 C030 1.367(4) . ?
C029 C030 1.375(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 . ?
