#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/22/2312219.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_2312219
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                 115.7870(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2658(2)
_cell_length_b                   12.46800(10)
_cell_length_c                   17.2350(2)
_cell_measurement_reflns_used    11390
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.869
_cell_measurement_theta_min      1.859
_cell_volume                     3340.71(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_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  0.0312
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_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            25076
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        22.426
_diffrn_reflns_theta_max         25.079
_diffrn_reflns_theta_min         1.873
_exptl_absorpt_coefficient_mu    0.450
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0079(7)
_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   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7796
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0378
_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)+(0.0582P)²+0.6438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1132
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6796
_reflns_number_total             7796
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_243K.cif
_cod_data_source_block           SC2_243K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312219
_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 0.75877(2) 0.30368(2) 0.82484(2) 0.05040(9) Uani 1 1 d . . . . .
S002 S 0.54523(3) 0.34233(4) 0.92182(3) 0.06709(14) Uani 1 1 d . . . . .
S001 S 0.95203(4) 0.11559(4) 1.07036(3) 0.07397(15) Uani 1 1 d . . . . .
N005 N 0.71083(9) 0.14310(10) 0.79367(8) 0.0490(3) Uani 1 1 d . . . . .
N006 N 0.81092(11) 0.45669(12) 0.82143(9) 0.0644(4) Uani 1 1 d . . . . .
N003 N 0.66769(9) 0.31051(10) 0.68791(9) 0.0491(3) Uani 1 1 d . . . . .
N004 N 0.84815(9) 0.27517(11) 0.76626(8) 0.0493(3) Uani 1 1 d . . . . .
N002 N 0.67147(13) 0.36102(17) 0.86601(12) 0.0784(5) Uani 1 1 d . . . . .
N001 N 0.84764(11) 0.25495(13) 0.94406(10) 0.0636(4) Uani 1 1 d . . . . .
C015 C 0.63942(11) 0.21933(13) 0.65515(11) 0.0534(4) Uani 1 1 d . . . . .
H015 H 0.604709 0.212882 0.596328 0.064 Uiso 1 1 calc R U . . .
C016 C 0.66156(10) 0.12545(13) 0.70993(10) 0.0504(3) Uani 1 1 d . . . . .
C003 C 0.64814(10) 0.40009(12) 0.63192(10) 0.0496(3) Uani 1 1 d . . . . .
C021 C 0.85771(10) 0.17757(13) 0.72921(10) 0.0488(3) Uani 1 1 d . . . . .
C024 C 0.86628(11) -0.01679(14) 0.65582(11) 0.0556(4) Uani 1 1 d D . . . .
C007 C 0.60400(12) 0.58317(14) 0.60233(11) 0.0583(4) Uani 1 1 d . . . . .
H007 H 0.586602 0.646441 0.618637 0.070 Uiso 1 1 calc R U . . .
C012 C 0.56867(15) 0.85333(18) 0.36470(15) 0.0758(6) Uani 1 1 d . . . . .
H012 H 0.561473 0.913017 0.329858 0.091 Uiso 1 1 calc R U . . .
C010 C 0.55981(12) 0.66472(16) 0.38064(12) 0.0616(4) Uani 1 1 d . . . . .
H010 H 0.545511 0.597133 0.355568 0.074 Uiso 1 1 calc R U . . .
C022 C 0.83955(12) 0.17207(14) 0.64301(11) 0.0565(4) Uani 1 1 d . . . . .
H022 H 0.824143 0.233746 0.609321 0.068 Uiso 1 1 calc R U . . .
C008 C 0.62361(12) 0.49529(14) 0.65593(11) 0.0564(4) Uani 1 1 d . . . . .
H008 H 0.620361 0.499971 0.708289 0.068 Uiso 1 1 calc R U . . .
C025 C 0.88363(11) -0.00992(14) 0.74184(11) 0.0550(4) Uani 1 1 d . . . . .
H025 H 0.898214 -0.071666 0.775461 0.066 Uiso 1 1 calc R U . . .
C002 C 0.61899(13) 0.35241(14) 0.88938(11) 0.0575(4) Uani 1 1 d . . . . .
C004 C 0.65352(12) 0.39471(13) 0.55514(11) 0.0565(4) Uani 1 1 d . . . . .
H004 H 0.669949 0.330982 0.538497 0.068 Uiso 1 1 calc R U . . .
C020 C 0.73130(12) 0.05960(14) 0.84681(11) 0.0568(4) Uani 1 1 d . . . . .
H020 H 0.764769 0.071211 0.905329 0.068 Uiso 1 1 calc R U . . .
C005 C 0.63473(12) 0.48315(14) 0.50256(11) 0.0580(4) Uani 1 1 d . . . . .
H005 H 0.638961 0.478377 0.450687 0.070 Uiso 1 1 calc R U . . .
C009 C 0.59299(11) 0.67433(13) 0.46885(12) 0.0557(4) Uani 1 1 d . . . . .
C017 C 0.63344(13) 0.02501(15) 0.67787(12) 0.0649(4) Uani 1 1 d . . . . .
H017 H 0.599497 0.014849 0.619262 0.078 Uiso 1 1 calc R U . . .
C006 C 0.60963(11) 0.57928(13) 0.52496(11) 0.0529(3) Uani 1 1 d . . . . .
C018 C 0.65622(14) -0.06061(15) 0.73376(14) 0.0715(5) Uani 1 1 d . . . . .
H018 H 0.638347 -0.129663 0.713465 0.086 Uiso 1 1 calc R U . . .
C001 C 0.89145(12) 0.19788(13) 0.99726(11) 0.0544(4) Uani 1 1 d . . . . .
C011 C 0.54739(14) 0.75347(18) 0.32879(14) 0.0696(5) Uani 1 1 d . . . . .
H011 H 0.524489 0.745387 0.269309 0.084 Uiso 1 1 calc R U . . .
C026 C 0.87973(10) 0.08644(13) 0.77864(10) 0.0515(3) Uani 1 1 d . . . . .
H026 H 0.891946 0.089831 0.836726 0.062 Uiso 1 1 calc R U . . .
C028 C 0.86717(13) 0.46032(15) 0.78704(12) 0.0649(5) Uani 1 1 d . . . . .
C014 C 0.61268(15) 0.77620(15) 0.50343(14) 0.0700(5) Uani 1 1 d . . . . .
H014 H 0.634604 0.785197 0.562768 0.084 Uiso 1 1 calc R U . . .
C013 C 0.60036(17) 0.86493(17) 0.45141(16) 0.0810(6) Uani 1 1 d . . . . .
H013 H 0.613830 0.932903 0.475885 0.097 Uiso 1 1 calc R U . . .
C023 C 0.84422(13) 0.07566(15) 0.60709(11) 0.0614(4) Uani 1 1 d . . . . .
H023 H 0.832348 0.072562 0.549077 0.074 Uiso 1 1 calc R U . . .
C027 C 0.88233(12) 0.35971(14) 0.75468(12) 0.0599(4) Uani 1 1 d . . . . .
H027 H 0.916812 0.356997 0.725655 0.072 Uiso 1 1 calc R U . . .
C019 C 0.70523(13) -0.04269(15) 0.81908(13) 0.0649(4) Uani 1 1 d . . . . .
H019 H 0.720851 -0.099248 0.858117 0.078 Uiso 1 1 calc R U . . .
C032 C 0.79404(19) 0.54817(18) 0.85175(14) 0.0874(7) Uani 1 1 d . . . . .
H032 H 0.754824 0.547803 0.875401 0.105 Uiso 1 1 calc R U . . .
C031 C 0.8339(3) 0.6434(2) 0.8485(2) 0.1163(12) Uani 1 1 d . . . . .
H031 H 0.821035 0.706209 0.869632 0.140 Uiso 1 1 calc R U . . .
C029 C 0.90920(19) 0.55310(18) 0.78307(18) 0.0952(8) Uani 1 1 d . . . . .
H029 H 0.948389 0.552370 0.759394 0.114 Uiso 1 1 calc R U . . .
C030 C 0.8920(3) 0.6451(2) 0.8145(2) 0.1194(12) Uani 1 1 d . . . . .
H030 H 0.919428 0.708706 0.812834 0.143 Uiso 1 1 calc R U . . .
C1A C 0.8722(6) -0.1238(5) 0.6199(6) 0.061(2) Uani 0.53(3) 1 d DG . P A 1
C2A C 0.8253(7) -0.2078(6) 0.6312(6) 0.089(2) Uani 0.53(3) 1 d G . P A 1
H2A H 0.790336 -0.195890 0.658950 0.107 Uiso 0.53(3) 1 calc R U P A 1
C3A C 0.8305(9) -0.3097(5) 0.6011(7) 0.104(3) Uani 0.53(3) 1 d G . P A 1
H3A H 0.799032 -0.365972 0.608707 0.124 Uiso 0.53(3) 1 calc R U P A 1
C4A C 0.8827(8) -0.3276(7) 0.5597(7) 0.094(3) Uani 0.53(3) 1 d G . P A 1
H4A H 0.886144 -0.395791 0.539526 0.113 Uiso 0.53(3) 1 calc R U P A 1
C5A C 0.9296(6) -0.2436(12) 0.5483(7) 0.088(2) Uani 0.53(3) 1 d G . P A 1
H5A H 0.964560 -0.255529 0.520587 0.105 Uiso 0.53(3) 1 calc R U P A 1
C6A C 0.9244(5) -0.1417(10) 0.5784(6) 0.0751(18) Uani 0.53(3) 1 d G . P A 1
H6A H 0.955865 -0.085447 0.570831 0.090 Uiso 0.53(3) 1 calc R U P A 1
C1B C 0.8757(8) -0.1163(6) 0.6166(7) 0.074(3) Uani 0.47(3) 1 d DG . P A 2
C2B C 0.8444(10) -0.2140(7) 0.6295(6) 0.084(2) Uani 0.47(3) 1 d G . P A 2
H2B H 0.812464 -0.217023 0.661197 0.101 Uiso 0.47(3) 1 calc R U P A 2
C3B C 0.8609(13) -0.3074(6) 0.5952(6) 0.098(3) Uani 0.47(3) 1 d G . P A 2
H3B H 0.839954 -0.372775 0.603826 0.118 Uiso 0.47(3) 1 calc R U P A 2
C4B C 0.9086(11) -0.3029(10) 0.5479(6) 0.094(3) Uani 0.47(3) 1 d G . P A 2
H4B H 0.919643 -0.365333 0.524872 0.113 Uiso 0.47(3) 1 calc R U P A 2
C5B C 0.9399(7) -0.2051(13) 0.5349(7) 0.091(3) Uani 0.47(3) 1 d G . P A 2
H5B H 0.971841 -0.202139 0.503287 0.109 Uiso 0.47(3) 1 calc R U P A 2
C6B C 0.9234(7) -0.1118(10) 0.5693(8) 0.0786(19) Uani 0.47(3) 1 d G . P A 2
H6B H 0.944352 -0.046386 0.560658 0.094 Uiso 0.47(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
N001 Fe01 N002 95.66(7) . . ?
N001 Fe01 N006 98.78(6) . . ?
N002 Fe01 N006 94.63(8) . . ?
N001 Fe01 N005 90.77(6) . . ?
N002 Fe01 N005 98.64(7) . . ?
N006 Fe01 N005 162.81(6) . . ?
N001 Fe01 N003 164.29(6) . . ?
N002 Fe01 N003 93.88(6) . . ?
N006 Fe01 N003 92.84(5) . . ?
N005 Fe01 N003 75.46(5) . . ?
N001 Fe01 N004 92.48(6) . . ?
N002 Fe01 N004 167.78(7) . . ?
N006 Fe01 N004 75.10(6) . . ?
N005 Fe01 N004 90.32(5) . . ?
N003 Fe01 N004 80.28(5) . . ?
C020 N005 C016 117.95(14) . . ?
C020 N005 Fe01 126.94(11) . . ?
C016 N005 Fe01 114.79(10) . . ?
C032 N006 C028 117.8(2) . . ?
C032 N006 Fe01 126.05(18) . . ?
C028 N006 Fe01 116.13(12) . . ?
C015 N003 C003 118.13(14) . . ?
C015 N003 Fe01 113.62(11) . . ?
C003 N003 Fe01 127.54(10) . . ?
C027 N004 C021 119.37(15) . . ?
C027 N004 Fe01 113.85(12) . . ?
C021 N004 Fe01 125.84(10) . . ?
C002 N002 Fe01 154.24(18) . . ?
C001 N001 Fe01 158.56(15) . . ?
N003 C015 C016 119.55(15) . . ?
N005 C016 C017 122.24(15) . . ?
N005 C016 C015 115.77(14) . . ?
C017 C016 C015 121.99(15) . . ?
C004 C003 C008 119.35(15) . . ?
C004 C003 N003 121.58(14) . . ?
C008 C003 N003 119.07(14) . . ?
C026 C021 C022 119.96(15) . . ?
C026 C021 N004 119.13(14) . . ?
C022 C021 N004 120.76(14) . . ?
C023 C024 C025 118.38(16) . . ?
C023 C024 C1B 119.1(5) . . ?
C025 C024 C1B 122.4(5) . . ?
C023 C024 C1A 123.0(4) . . ?
C025 C024 C1A 118.6(4) . . ?
C008 C007 C006 121.35(15) . . ?
C013 C012 C011 119.70(19) . . ?
C009 C010 C011 121.21(19) . . ?
C023 C022 C021 119.96(16) . . ?
C007 C008 C003 120.01(15) . . ?
C026 C025 C024 121.22(15) . . ?
N002 C002 S002 179.10(18) . . ?
C003 C004 C005 120.20(15) . . ?
N005 C020 C019 122.76(16) . . ?
C004 C005 C006 121.56(16) . . ?
C010 C009 C014 117.56(17) . . ?
C010 C009 C006 121.48(16) . . ?
C014 C009 C006 120.94(17) . . ?
C016 C017 C018 118.94(17) . . ?
C007 C006 C005 117.51(15) . . ?
C007 C006 C009 121.97(15) . . ?
C005 C006 C009 120.48(15) . . ?
C019 C018 C017 118.94(17) . . ?
N001 C001 S001 178.69(18) . . ?
C012 C011 C010 120.1(2) . . ?
C021 C026 C025 119.60(15) . . ?
N006 C028 C029 123.1(2) . . ?
N006 C028 C027 115.47(16) . . ?
C029 C028 C027 121.4(2) . . ?
C013 C014 C009 121.1(2) . . ?
C012 C013 C014 120.3(2) . . ?
C022 C023 C024 120.87(16) . . ?
N004 C027 C028 119.19(18) . . ?
C018 C019 C020 119.15(17) . . ?
N006 C032 C031 121.2(3) . . ?
C030 C031 C032 120.1(3) . . ?
C030 C029 C028 118.5(3) . . ?
C029 C030 C031 119.2(3) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 117.7(5) . . ?
C6A C1A C024 122.2(5) . . ?
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 122.9(7) . . ?
C6B C1B C024 116.9(7) . . ?
C1B C2B C3B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C5B C4B C3B 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 N001 2.0500(16) . ?
Fe01 N002 2.0536(19) . ?
Fe01 N006 2.1212(17) . ?
Fe01 N005 2.1437(13) . ?
Fe01 N003 2.1956(13) . ?
Fe01 N004 2.2096(14) . ?
S002 C002 1.603(2) . ?
S001 C001 1.6085(18) . ?
N005 C020 1.329(2) . ?
N005 C016 1.337(2) . ?
N006 C032 1.338(3) . ?
N006 C028 1.341(3) . ?
N003 C015 1.269(2) . ?
N003 C003 1.417(2) . ?
N004 C027 1.266(2) . ?
N004 C021 1.417(2) . ?
N002 C002 1.146(3) . ?
N001 C001 1.147(2) . ?
C015 C016 1.447(2) . ?
C016 C017 1.370(2) . ?
C003 C004 1.368(2) . ?
C003 C008 1.383(2) . ?
C021 C026 1.371(2) . ?
C021 C022 1.380(2) . ?
C024 C023 1.379(3) . ?
C024 C025 1.382(2) . ?
C024 C1B 1.455(6) . ?
C024 C1A 1.493(5) . ?
C007 C008 1.377(2) . ?
C007 C006 1.379(2) . ?
C012 C013 1.357(3) . ?
C012 C011 1.368(3) . ?
C010 C009 1.377(3) . ?
C010 C011 1.379(3) . ?
C022 C023 1.370(3) . ?
C025 C026 1.374(2) . ?
C004 C005 1.374(2) . ?
C020 C019 1.368(2) . ?
C005 C006 1.385(2) . ?
C009 C014 1.381(3) . ?
C009 C006 1.477(2) . ?
C017 C018 1.376(3) . ?
C018 C019 1.358(3) . ?
C028 C029 1.383(3) . ?
C028 C027 1.442(3) . ?
C014 C013 1.381(3) . ?
C032 C031 1.385(4) . ?
C031 C030 1.365(5) . ?
C029 C030 1.356(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 . ?
