#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312171.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_2312171
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                 115.8594(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.35040(10)
_cell_length_b                   12.24630(10)
_cell_length_c                   16.90590(10)
_cell_measurement_reflns_used    19215
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.994
_cell_measurement_theta_min      1.896
_cell_volume                     3232.44(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  0.0331
_diffrn_reflns_av_unetI/netI     0.0306
_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            24155
_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         25.080
_diffrn_reflns_theta_min         1.891
_exptl_absorpt_coefficient_mu    0.465
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0045(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   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7541
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0328
_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)+(0.0513P)²+0.9977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0960
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7041
_reflns_number_total             7541
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_156K.cif
_cod_data_source_block           SC2_156K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312171
_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 0.75487(2) 0.28966(2) 0.81408(2) 0.02775(7) Uani 1 1 d . . . . .
S002 S 0.54605(2) 0.33193(3) 0.91710(2) 0.03603(10) Uani 1 1 d . . . . .
S001 S 0.94764(3) 0.13781(3) 1.07850(3) 0.04154(11) Uani 1 1 d . . . . .
N005 N 0.71382(7) 0.13860(9) 0.79472(7) 0.0277(2) Uani 1 1 d . . . . .
N006 N 0.79813(9) 0.43789(9) 0.82363(8) 0.0357(3) Uani 1 1 d . . . . .
N003 N 0.66957(8) 0.30259(9) 0.69165(7) 0.0290(2) Uani 1 1 d . . . . .
N004 N 0.83892(8) 0.26620(10) 0.76760(8) 0.0311(2) Uani 1 1 d . . . . .
N002 N 0.67183(8) 0.32505(10) 0.85746(8) 0.0356(3) Uani 1 1 d . . . . .
N001 N 0.83910(8) 0.25543(10) 0.93198(8) 0.0332(2) Uani 1 1 d . . . . .
C015 C 0.63552(9) 0.21205(11) 0.65509(9) 0.0315(3) Uani 1 1 d . . . . .
H015 H 0.597576 0.208011 0.595806 0.038 Uiso 1 1 calc R U . . .
C016 C 0.65914(9) 0.11691(11) 0.71069(9) 0.0301(3) Uani 1 1 d . . . . .
C003 C 0.64994(9) 0.39701(11) 0.63719(9) 0.0300(3) Uani 1 1 d . . . . .
C021 C 0.85097(9) 0.16689(11) 0.73098(9) 0.0314(3) Uani 1 1 d . . . . .
C024 C 0.86570(9) -0.02981(12) 0.65803(10) 0.0347(3) Uani 1 1 d D . . . .
C007 C 0.60265(10) 0.58227(11) 0.60871(10) 0.0342(3) Uani 1 1 d . . . . .
H007 H 0.583060 0.644960 0.625168 0.041 Uiso 1 1 calc R U . . .
C012 C 0.57122(11) 0.86619(13) 0.37295(11) 0.0407(3) Uani 1 1 d . . . . .
H012 H 0.563519 0.928150 0.338500 0.049 Uiso 1 1 calc R U . . .
C010 C 0.56208(10) 0.67299(12) 0.38561(10) 0.0351(3) Uani 1 1 d . . . . .
H010 H 0.547741 0.604809 0.358909 0.042 Uiso 1 1 calc R U . . .
C022 C 0.83250(10) 0.16147(12) 0.64318(10) 0.0367(3) Uani 1 1 d . . . . .
H022 H 0.814599 0.223615 0.608212 0.044 Uiso 1 1 calc R U . . .
C008 C 0.62210(10) 0.49095(11) 0.66182(9) 0.0330(3) Uani 1 1 d . . . . .
H008 H 0.616450 0.492730 0.714041 0.040 Uiso 1 1 calc R U . . .
C025 C 0.88363(9) -0.02247(12) 0.74620(10) 0.0353(3) Uani 1 1 d . . . . .
H025 H 0.900298 -0.084825 0.781031 0.042 Uiso 1 1 calc R U . . .
C002 C 0.61987(9) 0.32810(11) 0.88255(8) 0.0306(3) Uani 1 1 d . . . . .
C004 C 0.65822(10) 0.39469(11) 0.55993(9) 0.0336(3) Uani 1 1 d . . . . .
H004 H 0.676666 0.331396 0.543005 0.040 Uiso 1 1 calc R U . . .
C020 C 0.73611(9) 0.05637(11) 0.85178(9) 0.0326(3) Uani 1 1 d . . . . .
H020 H 0.772314 0.070469 0.910462 0.039 Uiso 1 1 calc R U . . .
C005 C 0.63908(10) 0.48654(11) 0.50768(10) 0.0344(3) Uani 1 1 d . . . . .
H005 H 0.644591 0.484298 0.455391 0.041 Uiso 1 1 calc R U . . .
C009 C 0.59542(9) 0.68059(11) 0.47609(9) 0.0317(3) Uani 1 1 d . . . . .
C017 C 0.62801(10) 0.01398(12) 0.68196(10) 0.0370(3) Uani 1 1 d . . . . .
H017 H 0.590479 0.001775 0.623369 0.044 Uiso 1 1 calc R U . . .
C006 C 0.61183(9) 0.58209(11) 0.53135(9) 0.0314(3) Uani 1 1 d . . . . .
C018 C 0.65333(11) -0.07071(12) 0.74138(10) 0.0392(3) Uani 1 1 d . . . . .
H018 H 0.633996 -0.141431 0.723616 0.047 Uiso 1 1 calc R U . . .
C001 C 0.88469(9) 0.20916(11) 0.99387(9) 0.0312(3) Uani 1 1 d . . . . .
C011 C 0.54972(10) 0.76488(13) 0.33427(10) 0.0391(3) Uani 1 1 d . . . . .
H011 H 0.526832 0.758346 0.273454 0.047 Uiso 1 1 calc R U . . .
C026 C 0.87729(9) 0.07483(12) 0.78314(9) 0.0340(3) Uani 1 1 d . . . . .
H026 H 0.890567 0.078731 0.842636 0.041 Uiso 1 1 calc R U . . .
C028 C 0.85907(11) 0.45051(13) 0.79521(10) 0.0424(4) Uani 1 1 d . . . . .
C014 C 0.61602(11) 0.78339(12) 0.51382(11) 0.0382(3) Uani 1 1 d . . . . .
H014 H 0.638221 0.790523 0.574542 0.046 Uiso 1 1 calc R U . . .
C013 C 0.60408(12) 0.87525(12) 0.46260(12) 0.0430(4) Uani 1 1 d . . . . .
H013 H 0.618359 0.943631 0.488962 0.052 Uiso 1 1 calc R U . . .
C023 C 0.84064(10) 0.06359(13) 0.60733(10) 0.0382(3) Uani 1 1 d . . . . .
H023 H 0.829112 0.060387 0.548249 0.046 Uiso 1 1 calc R U . . .
C027 C 0.87843(11) 0.35166(13) 0.76194(10) 0.0398(3) Uani 1 1 d . . . . .
H027 H 0.917349 0.349924 0.737746 0.048 Uiso 1 1 calc R U . . .
C019 C 0.70775(10) -0.04855(12) 0.82744(10) 0.0369(3) Uani 1 1 d . . . . .
H019 H 0.725314 -0.104235 0.869004 0.044 Uiso 1 1 calc R U . . .
C032 C 0.77494(12) 0.52451(13) 0.85585(11) 0.0461(4) Uani 1 1 d . . . . .
H032 H 0.733339 0.516657 0.876192 0.055 Uiso 1 1 calc R U . . .
C031 C 0.81144(16) 0.62560(14) 0.85962(14) 0.0624(6) Uani 1 1 d . . . . .
H031 H 0.793247 0.685400 0.880936 0.075 Uiso 1 1 calc R U . . .
C029 C 0.89855(15) 0.54938(15) 0.79862(14) 0.0600(5) Uani 1 1 d . . . . .
H029 H 0.940574 0.555816 0.778722 0.072 Uiso 1 1 calc R U . . .
C030 C 0.87418(18) 0.63820(15) 0.83218(16) 0.0706(7) Uani 1 1 d . . . . .
H030 H 0.900054 0.705783 0.836120 0.085 Uiso 1 1 calc R U . . .
C1A C 0.8679(7) -0.1340(5) 0.6137(7) 0.0331(13) Uani 0.51(3) 1 d DG . P A 1
C2A C 0.8286(7) -0.2233(8) 0.6318(6) 0.0481(15) Uani 0.51(3) 1 d G . P A 1
H2A H 0.794463 -0.213302 0.660946 0.058 Uiso 0.51(3) 1 calc R U P A 1
C3A C 0.8405(8) -0.3274(6) 0.6063(7) 0.0580(17) Uani 0.51(3) 1 d G . P A 1
H3A H 0.814252 -0.387101 0.618345 0.070 Uiso 0.51(3) 1 calc R U P A 1
C4A C 0.8916(7) -0.3423(6) 0.5627(7) 0.0505(19) Uani 0.51(3) 1 d G . P A 1
H4A H 0.899533 -0.411976 0.545594 0.061 Uiso 0.51(3) 1 calc R U P A 1
C5A C 0.9308(7) -0.2531(9) 0.5446(6) 0.0499(17) Uani 0.51(3) 1 d G . P A 1
H5A H 0.965025 -0.263051 0.515445 0.060 Uiso 0.51(3) 1 calc R U P A 1
C6A C 0.9190(7) -0.1489(7) 0.5701(7) 0.0420(13) Uani 0.51(3) 1 d G . P A 1
H6A H 0.945236 -0.089252 0.558046 0.050 Uiso 0.51(3) 1 calc R U P A 1
C1B C 0.8836(7) -0.1364(6) 0.6284(7) 0.0331(13) Uani 0.49(3) 1 d DG . P A 2
C2B C 0.8478(8) -0.2350(7) 0.6364(6) 0.0418(15) Uani 0.49(3) 1 d G . P A 2
H2B H 0.815777 -0.238371 0.668319 0.050 Uiso 0.49(3) 1 calc R U P A 2
C3B C 0.8600(9) -0.3285(5) 0.5966(6) 0.0548(19) Uani 0.49(3) 1 d G . P A 2
H3B H 0.836078 -0.394429 0.601900 0.066 Uiso 0.49(3) 1 calc R U P A 2
C4B C 0.9079(8) -0.3234(9) 0.5488(7) 0.054(2) Uani 0.49(3) 1 d G . P A 2
H4B H 0.916038 -0.386004 0.522186 0.064 Uiso 0.49(3) 1 calc R U P A 2
C5B C 0.9436(8) -0.2249(12) 0.5408(7) 0.0575(19) Uani 0.49(3) 1 d G . P A 2
H5B H 0.975699 -0.221522 0.508893 0.069 Uiso 0.49(3) 1 calc R U P A 2
C6B C 0.9315(7) -0.1314(8) 0.5806(8) 0.0517(17) Uani 0.49(3) 1 d G . P A 2
H6B H 0.955400 -0.065463 0.575313 0.062 Uiso 0.49(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 90.62(5) . . ?
N002 Fe01 N006 94.82(6) . . ?
N001 Fe01 N006 91.49(5) . . ?
N002 Fe01 N004 175.39(5) . . ?
N001 Fe01 N004 91.23(5) . . ?
N006 Fe01 N004 80.91(6) . . ?
N002 Fe01 N003 92.19(5) . . ?
N001 Fe01 N003 172.06(5) . . ?
N006 Fe01 N003 95.67(5) . . ?
N004 Fe01 N003 86.53(5) . . ?
N002 Fe01 N005 89.90(5) . . ?
N001 Fe01 N005 91.36(5) . . ?
N006 Fe01 N005 174.46(5) . . ?
N004 Fe01 N005 94.28(5) . . ?
N003 Fe01 N005 81.22(5) . . ?
C020 N005 C016 117.65(12) . . ?
C020 N005 Fe01 128.66(10) . . ?
C016 N005 Fe01 113.59(9) . . ?
C032 N006 C028 118.58(14) . . ?
C032 N006 Fe01 127.08(13) . . ?
C028 N006 Fe01 114.34(10) . . ?
C015 N003 C003 117.44(12) . . ?
C015 N003 Fe01 114.66(9) . . ?
C003 N003 Fe01 127.38(9) . . ?
C027 N004 C021 118.87(13) . . ?
C027 N004 Fe01 115.35(11) . . ?
C021 N004 Fe01 125.31(9) . . ?
C002 N002 Fe01 168.81(12) . . ?
C001 N001 Fe01 162.91(12) . . ?
N003 C015 C016 116.44(12) . . ?
N005 C016 C017 122.78(13) . . ?
N005 C016 C015 113.46(12) . . ?
C017 C016 C015 123.75(13) . . ?
C004 C003 C008 119.93(12) . . ?
C004 C003 N003 120.19(12) . . ?
C008 C003 N003 119.88(12) . . ?
C022 C021 C026 120.39(14) . . ?
C022 C021 N004 120.12(13) . . ?
C026 C021 N004 119.42(13) . . ?
C023 C024 C025 118.42(14) . . ?
C023 C024 C1B 125.2(4) . . ?
C025 C024 C1B 116.1(4) . . ?
C023 C024 C1A 117.9(4) . . ?
C025 C024 C1A 123.6(4) . . ?
C008 C007 C006 121.12(13) . . ?
C013 C012 C011 119.61(14) . . ?
C011 C010 C009 121.09(14) . . ?
C021 C022 C023 119.72(14) . . ?
C003 C008 C007 119.82(13) . . ?
C026 C025 C024 121.38(14) . . ?
N002 C002 S002 179.50(14) . . ?
C003 C004 C005 119.74(13) . . ?
N005 C020 C019 122.57(13) . . ?
C004 C005 C006 121.43(14) . . ?
C010 C009 C014 118.03(13) . . ?
C010 C009 C006 121.17(13) . . ?
C014 C009 C006 120.76(13) . . ?
C016 C017 C018 118.84(14) . . ?
C007 C006 C005 117.95(13) . . ?
C007 C006 C009 121.78(13) . . ?
C005 C006 C009 120.25(13) . . ?
C019 C018 C017 118.55(13) . . ?
N001 C001 S001 177.01(13) . . ?
C012 C011 C010 120.06(15) . . ?
C025 C026 C021 119.24(13) . . ?
N006 C028 C029 122.56(17) . . ?
N006 C028 C027 113.40(13) . . ?
C029 C028 C027 124.04(18) . . ?
C013 C014 C009 120.94(15) . . ?
C012 C013 C014 120.27(15) . . ?
C022 C023 C024 120.83(14) . . ?
N004 C027 C028 115.90(15) . . ?
C018 C019 C020 119.58(13) . . ?
N006 C032 C031 121.3(2) . . ?
C030 C031 C032 120.24(19) . . ?
C030 C029 C028 118.3(2) . . ?
C031 C030 C029 118.99(18) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 116.2(6) . . ?
C6A C1A C024 122.8(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 124.4(6) . . ?
C6B C1B C024 115.1(6) . . ?
C3B C2B C1B 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 1.9295(14) . ?
Fe01 N001 1.9347(12) . ?
Fe01 N006 1.9439(12) . ?
Fe01 N004 1.9561(13) . ?
Fe01 N003 1.9563(11) . ?
Fe01 N005 1.9579(11) . ?
S002 C002 1.6236(16) . ?
S001 C001 1.6249(15) . ?
N005 C020 1.3300(17) . ?
N005 C016 1.3465(17) . ?
N006 C032 1.332(2) . ?
N006 C028 1.347(2) . ?
N003 C015 1.2813(17) . ?
N003 C003 1.4238(16) . ?
N004 C027 1.2773(19) . ?
N004 C021 1.4209(18) . ?
N002 C002 1.152(2) . ?
N001 C001 1.1488(19) . ?
C015 C016 1.4398(18) . ?
C016 C017 1.3739(19) . ?
C003 C004 1.375(2) . ?
C003 C008 1.3805(19) . ?
C021 C022 1.377(2) . ?
C021 C026 1.3806(19) . ?
C024 C023 1.381(2) . ?
C024 C025 1.386(2) . ?
C024 C1B 1.479(6) . ?
C024 C1A 1.489(6) . ?
C007 C008 1.3807(19) . ?
C007 C006 1.385(2) . ?
C012 C013 1.371(2) . ?
C012 C011 1.376(2) . ?
C010 C011 1.380(2) . ?
C010 C009 1.383(2) . ?
C022 C023 1.378(2) . ?
C025 C026 1.372(2) . ?
C004 C005 1.3784(19) . ?
C020 C019 1.3732(19) . ?
C005 C006 1.3849(19) . ?
C009 C014 1.386(2) . ?
C009 C006 1.4754(18) . ?
C017 C018 1.376(2) . ?
C018 C019 1.372(2) . ?
C028 C029 1.380(2) . ?
C028 C027 1.435(2) . ?
C014 C013 1.379(2) . ?
C032 C031 1.379(3) . ?
C031 C030 1.366(4) . ?
C029 C030 1.376(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 . ?
