#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312187.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_2312187
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                 115.8384(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.39270(10)
_cell_length_b                   12.25340(10)
_cell_length_c                   16.91150(10)
_cell_measurement_reflns_used    17668
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.788
_cell_measurement_theta_min      1.884
_cell_volume                     3243.85(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 0.939
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.63582
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0343
_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            24371
_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         1.888
_exptl_absorpt_coefficient_mu    0.464
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0057(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         7570
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0331
_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)+(0.0490P)²+0.8696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6994
_reflns_number_total             7570
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_177K.cif
_cod_data_source_block           SC2_177K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_cell_volume        3243.85(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312187
_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 0.75476(2) 0.28962(2) 0.81448(2) 0.03199(7) Uani 1 1 d . . . . .
S002 S 0.54621(3) 0.33213(3) 0.91715(2) 0.04129(10) Uani 1 1 d . . . . .
S001 S 0.94763(3) 0.13717(4) 1.07829(3) 0.04809(11) Uani 1 1 d . . . . .
N005 N 0.71363(7) 0.13843(9) 0.79469(7) 0.0313(2) Uani 1 1 d . . . . .
N006 N 0.79787(9) 0.43767(10) 0.82382(8) 0.0416(3) Uani 1 1 d . . . . .
N003 N 0.66940(8) 0.30260(9) 0.69178(7) 0.0330(2) Uani 1 1 d . . . . .
N004 N 0.83864(8) 0.26626(10) 0.76751(8) 0.0352(2) Uani 1 1 d . . . . .
N002 N 0.67178(9) 0.32483(11) 0.85782(8) 0.0418(3) Uani 1 1 d . . . . .
N001 N 0.83897(8) 0.25478(10) 0.93235(8) 0.0378(3) Uani 1 1 d . . . . .
C015 C 0.63564(10) 0.21197(11) 0.65539(9) 0.0357(3) Uani 1 1 d . . . . .
H015 H 0.597922 0.207846 0.596103 0.043 Uiso 1 1 calc R U . . .
C016 C 0.65897(9) 0.11710(11) 0.71074(9) 0.0339(3) Uani 1 1 d . . . . .
C003 C 0.64997(9) 0.39694(11) 0.63736(9) 0.0340(3) Uani 1 1 d . . . . .
C021 C 0.85077(9) 0.16717(11) 0.73084(9) 0.0358(3) Uani 1 1 d . . . . .
C024 C 0.86598(9) -0.02916(12) 0.65800(10) 0.0391(3) Uani 1 1 d D . . . .
C007 C 0.60280(10) 0.58193(12) 0.60888(10) 0.0389(3) Uani 1 1 d . . . . .
H007 H 0.583147 0.644527 0.625285 0.047 Uiso 1 1 calc R U . . .
C012 C 0.57135(11) 0.86553(13) 0.37311(12) 0.0467(4) Uani 1 1 d . . . . .
H012 H 0.563673 0.927462 0.338685 0.056 Uiso 1 1 calc R U . . .
C010 C 0.56211(10) 0.67261(12) 0.38585(10) 0.0404(3) Uani 1 1 d . . . . .
H010 H 0.547705 0.604451 0.359218 0.048 Uiso 1 1 calc R U . . .
C022 C 0.83239(11) 0.16186(13) 0.64303(10) 0.0411(3) Uani 1 1 d . . . . .
H022 H 0.814421 0.223952 0.608078 0.049 Uiso 1 1 calc R U . . .
C008 C 0.62221(10) 0.49090(12) 0.66197(9) 0.0378(3) Uani 1 1 d . . . . .
H008 H 0.616634 0.492753 0.714198 0.045 Uiso 1 1 calc R U . . .
C025 C 0.88381(9) -0.02200(12) 0.74614(10) 0.0401(3) Uani 1 1 d . . . . .
H025 H 0.900573 -0.084302 0.780968 0.048 Uiso 1 1 calc R U . . .
C002 C 0.61991(10) 0.32820(11) 0.88279(9) 0.0354(3) Uani 1 1 d . . . . .
C004 C 0.65808(10) 0.39475(11) 0.55999(10) 0.0382(3) Uani 1 1 d . . . . .
H004 H 0.676249 0.331411 0.542932 0.046 Uiso 1 1 calc R U . . .
C020 C 0.73595(10) 0.05585(11) 0.85148(9) 0.0370(3) Uani 1 1 d . . . . .
H020 H 0.772279 0.069647 0.910111 0.044 Uiso 1 1 calc R U . . .
C005 C 0.63927(10) 0.48645(12) 0.50787(10) 0.0395(3) Uani 1 1 d . . . . .
H005 H 0.644967 0.484299 0.455704 0.047 Uiso 1 1 calc R U . . .
C009 C 0.59563(9) 0.68032(12) 0.47633(10) 0.0364(3) Uani 1 1 d . . . . .
C017 C 0.62773(10) 0.01432(12) 0.68192(10) 0.0422(3) Uani 1 1 d . . . . .
H017 H 0.590126 0.002324 0.623385 0.051 Uiso 1 1 calc R U . . .
C006 C 0.61201(9) 0.58192(11) 0.53163(9) 0.0361(3) Uani 1 1 d . . . . .
C018 C 0.65301(11) -0.07056(12) 0.74110(11) 0.0452(4) Uani 1 1 d . . . . .
H018 H 0.633544 -0.141154 0.723234 0.054 Uiso 1 1 calc R U . . .
C001 C 0.88465(9) 0.20846(11) 0.99398(10) 0.0354(3) Uani 1 1 d . . . . .
C011 C 0.54968(11) 0.76452(14) 0.33440(11) 0.0451(3) Uani 1 1 d . . . . .
H011 H 0.526673 0.758028 0.273607 0.054 Uiso 1 1 calc R U . . .
C026 C 0.87721(9) 0.07518(12) 0.78294(9) 0.0384(3) Uani 1 1 d . . . . .
H026 H 0.890414 0.079059 0.842405 0.046 Uiso 1 1 calc R U . . .
C028 C 0.85839(12) 0.45065(13) 0.79506(11) 0.0485(4) Uani 1 1 d . . . . .
C014 C 0.61625(11) 0.78287(12) 0.51391(11) 0.0442(3) Uani 1 1 d . . . . .
H014 H 0.638499 0.790079 0.574602 0.053 Uiso 1 1 calc R U . . .
C013 C 0.60426(12) 0.87466(13) 0.46256(12) 0.0498(4) Uani 1 1 d . . . . .
H013 H 0.618613 0.943020 0.488845 0.060 Uiso 1 1 calc R U . . .
C023 C 0.84073(11) 0.06423(13) 0.60725(10) 0.0439(3) Uani 1 1 d . . . . .
H023 H 0.829224 0.061067 0.548194 0.053 Uiso 1 1 calc R U . . .
C027 C 0.87775(11) 0.35173(13) 0.76158(11) 0.0450(3) Uani 1 1 d . . . . .
H027 H 0.916368 0.350150 0.737117 0.054 Uiso 1 1 calc R U . . .
C019 C 0.70751(10) -0.04879(12) 0.82697(10) 0.0418(3) Uani 1 1 d . . . . .
H019 H 0.725101 -0.104618 0.868367 0.050 Uiso 1 1 calc R U . . .
C032 C 0.77479(13) 0.52437(13) 0.85634(11) 0.0532(4) Uani 1 1 d . . . . .
H032 H 0.733472 0.516487 0.876919 0.064 Uiso 1 1 calc R U . . .
C031 C 0.81111(17) 0.62520(15) 0.85992(15) 0.0718(7) Uani 1 1 d . . . . .
H031 H 0.793174 0.684862 0.881537 0.086 Uiso 1 1 calc R U . . .
C029 C 0.89751(16) 0.54925(16) 0.79800(15) 0.0685(6) Uani 1 1 d . . . . .
H029 H 0.939112 0.555747 0.777683 0.082 Uiso 1 1 calc R U . . .
C030 C 0.8733(2) 0.63822(16) 0.83195(17) 0.0812(8) Uani 1 1 d . . . . .
H030 H 0.898882 0.705877 0.835697 0.097 Uiso 1 1 calc R U . . .
C1A C 0.8709(7) -0.1338(4) 0.6154(7) 0.0413(13) Uani 0.57(3) 1 d DG . P A 1
C2A C 0.8307(7) -0.2230(7) 0.6320(6) 0.0574(15) Uani 0.57(3) 1 d G . P A 1
H2A H 0.796686 -0.213308 0.661217 0.069 Uiso 0.57(3) 1 calc R U P A 1
C3A C 0.8414(7) -0.3266(5) 0.6048(6) 0.0665(17) Uani 0.57(3) 1 d G . P A 1
H3A H 0.814506 -0.386226 0.615821 0.080 Uiso 0.57(3) 1 calc R U P A 1
C4A C 0.8923(7) -0.3410(6) 0.5610(6) 0.0598(19) Uani 0.57(3) 1 d G . P A 1
H4A H 0.899443 -0.410286 0.542832 0.072 Uiso 0.57(3) 1 calc R U P A 1
C5A C 0.9325(6) -0.2518(9) 0.5445(6) 0.0576(17) Uani 0.57(3) 1 d G . P A 1
H5A H 0.966559 -0.261427 0.515238 0.069 Uiso 0.57(3) 1 calc R U P A 1
C6A C 0.9218(7) -0.1482(7) 0.5717(7) 0.0509(13) Uani 0.57(3) 1 d G . P A 1
H6A H 0.948740 -0.088507 0.560633 0.061 Uiso 0.57(3) 1 calc R U P A 1
C1B C 0.8827(9) -0.1349(6) 0.6275(9) 0.0415(16) Uani 0.43(3) 1 d DG . P A 2
C2B C 0.8491(9) -0.2350(8) 0.6355(7) 0.0489(17) Uani 0.43(3) 1 d G . P A 2
H2B H 0.817102 -0.240232 0.667326 0.059 Uiso 0.43(3) 1 calc R U P A 2
C3B C 0.8634(10) -0.3273(6) 0.5960(7) 0.061(2) Uani 0.43(3) 1 d G . P A 2
H3B H 0.841010 -0.394238 0.601372 0.073 Uiso 0.43(3) 1 calc R U P A 2
C4B C 0.9113(9) -0.3194(10) 0.5485(7) 0.058(2) Uani 0.43(3) 1 d G . P A 2
H4B H 0.920890 -0.381176 0.522013 0.070 Uiso 0.43(3) 1 calc R U P A 2
C5B C 0.9448(8) -0.2193(13) 0.5404(8) 0.062(2) Uani 0.43(3) 1 d G . P A 2
H5B H 0.976862 -0.214108 0.508606 0.074 Uiso 0.43(3) 1 calc R U P A 2
C6B C 0.9305(9) -0.1271(10) 0.5799(9) 0.059(2) Uani 0.43(3) 1 d G . P A 2
H6B H 0.952955 -0.060100 0.574558 0.071 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 90.78(5) . . ?
N002 Fe01 N006 94.95(6) . . ?
N001 Fe01 N006 91.73(5) . . ?
N002 Fe01 N005 89.92(5) . . ?
N001 Fe01 N005 91.34(5) . . ?
N006 Fe01 N005 174.21(5) . . ?
N002 Fe01 N003 92.13(5) . . ?
N001 Fe01 N003 171.85(5) . . ?
N006 Fe01 N003 95.60(5) . . ?
N005 Fe01 N003 81.06(5) . . ?
N002 Fe01 N004 175.35(5) . . ?
N001 Fe01 N004 91.28(5) . . ?
N006 Fe01 N004 80.82(6) . . ?
N005 Fe01 N004 94.20(5) . . ?
N003 Fe01 N004 86.39(5) . . ?
C020 N005 C016 117.60(12) . . ?
C020 N005 Fe01 128.67(10) . . ?
C016 N005 Fe01 113.64(9) . . ?
C032 N006 C028 118.48(15) . . ?
C032 N006 Fe01 126.97(13) . . ?
C028 N006 Fe01 114.54(10) . . ?
C015 N003 C003 117.60(12) . . ?
C015 N003 Fe01 114.50(9) . . ?
C003 N003 Fe01 127.35(9) . . ?
C027 N004 C021 118.78(14) . . ?
C027 N004 Fe01 115.33(11) . . ?
C021 N004 Fe01 125.42(9) . . ?
C002 N002 Fe01 169.07(13) . . ?
C001 N001 Fe01 163.03(12) . . ?
N003 C015 C016 116.65(12) . . ?
N005 C016 C017 122.72(13) . . ?
N005 C016 C015 113.55(12) . . ?
C017 C016 C015 123.72(13) . . ?
C004 C003 C008 119.80(13) . . ?
C004 C003 N003 120.34(12) . . ?
C008 C003 N003 119.86(13) . . ?
C022 C021 C026 120.39(14) . . ?
C022 C021 N004 120.15(13) . . ?
C026 C021 N004 119.40(13) . . ?
C023 C024 C025 118.48(14) . . ?
C023 C024 C1B 124.7(5) . . ?
C025 C024 C1B 116.6(5) . . ?
C023 C024 C1A 118.8(4) . . ?
C025 C024 C1A 122.7(4) . . ?
C008 C007 C006 121.24(13) . . ?
C013 C012 C011 119.73(14) . . ?
C011 C010 C009 121.07(15) . . ?
C023 C022 C021 119.70(14) . . ?
C007 C008 C003 119.80(13) . . ?
C026 C025 C024 121.26(14) . . ?
N002 C002 S002 179.41(15) . . ?
C003 C004 C005 119.91(13) . . ?
N005 C020 C019 122.63(13) . . ?
C004 C005 C006 121.27(14) . . ?
C010 C009 C014 118.05(14) . . ?
C010 C009 C006 121.15(13) . . ?
C014 C009 C006 120.76(14) . . ?
C016 C017 C018 118.89(14) . . ?
C007 C006 C005 117.96(13) . . ?
C007 C006 C009 121.90(13) . . ?
C005 C006 C009 120.12(13) . . ?
C019 C018 C017 118.54(14) . . ?
N001 C001 S001 177.05(14) . . ?
C012 C011 C010 119.95(15) . . ?
C025 C026 C021 119.33(14) . . ?
N006 C028 C029 122.81(18) . . ?
N006 C028 C027 113.34(14) . . ?
C029 C028 C027 123.85(19) . . ?
C013 C014 C009 120.90(16) . . ?
C012 C013 C014 120.30(15) . . ?
C022 C023 C024 120.83(14) . . ?
N004 C027 C028 115.87(16) . . ?
C018 C019 C020 119.59(14) . . ?
N006 C032 C031 121.1(2) . . ?
C030 C031 C032 120.5(2) . . ?
C028 C029 C030 118.2(2) . . ?
C031 C030 C029 118.88(19) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 116.0(6) . . ?
C6A C1A C024 123.4(5) . . ?
C1A C2A C3A 120.0 . . ?
C4A C3A C2A 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 126.0(7) . . ?
C6B C1B C024 113.7(7) . . ?
C1B C2B C3B 120.0 . . ?
C2B C3B C4B 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 1.9308(14) . ?
Fe01 N001 1.9380(12) . ?
Fe01 N006 1.9430(13) . ?
Fe01 N005 1.9614(11) . ?
Fe01 N003 1.9622(11) . ?
Fe01 N004 1.9626(13) . ?
S002 C002 1.6225(16) . ?
S001 C001 1.6231(15) . ?
N005 C020 1.3312(17) . ?
N005 C016 1.3458(17) . ?
N006 C032 1.336(2) . ?
N006 C028 1.348(2) . ?
N003 C015 1.2814(17) . ?
N003 C003 1.4235(16) . ?
N004 C027 1.2763(19) . ?
N004 C021 1.4204(18) . ?
N002 C002 1.152(2) . ?
N001 C001 1.1480(19) . ?
C015 C016 1.4357(18) . ?
C016 C017 1.3741(19) . ?
C003 C004 1.376(2) . ?
C003 C008 1.3809(19) . ?
C021 C022 1.378(2) . ?
C021 C026 1.380(2) . ?
C024 C023 1.382(2) . ?
C024 C025 1.387(2) . ?
C024 C1B 1.470(6) . ?
C024 C1A 1.491(5) . ?
C007 C008 1.3784(19) . ?
C007 C006 1.384(2) . ?
C012 C013 1.369(3) . ?
C012 C011 1.374(2) . ?
C010 C011 1.381(2) . ?
C010 C009 1.383(2) . ?
C022 C023 1.376(2) . ?
C025 C026 1.371(2) . ?
C004 C005 1.377(2) . ?
C020 C019 1.372(2) . ?
C005 C006 1.386(2) . ?
C009 C014 1.383(2) . ?
C009 C006 1.4757(19) . ?
C017 C018 1.376(2) . ?
C018 C019 1.371(2) . ?
C028 C029 1.377(2) . ?
C028 C027 1.438(2) . ?
C014 C013 1.380(2) . ?
C032 C031 1.377(3) . ?
C031 C030 1.365(4) . ?
C029 C030 1.381(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 . ?
