#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/22/2312214.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_2312214
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                 115.7664(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2483(2)
_cell_length_b                   12.40600(10)
_cell_length_c                   17.1227(2)
_cell_measurement_reflns_used    12771
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.598
_cell_measurement_theta_min      1.87
_cell_volume                     3299.66(7)
_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  0.0407
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.940
_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            24736
_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         1.879
_exptl_absorpt_coefficient_mu    0.456
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0101(8)
_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   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7701
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0392
_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)+(0.0559P)²+0.7840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1159
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6870
_reflns_number_total             7701
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_210K.cif
_cod_data_source_block           SC2_210K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312214
_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 0.75744(2) 0.29904(2) 0.82049(2) 0.04759(9) Uani 1 1 d . . . . .
S002 S 0.54585(3) 0.33875(4) 0.92003(3) 0.05665(13) Uani 1 1 d . . . . .
S001 S 0.95018(4) 0.12283(5) 1.07230(3) 0.06638(15) Uani 1 1 d . . . . .
N005 N 0.71208(8) 0.14201(10) 0.79373(8) 0.0413(3) Uani 1 1 d . . . . .
N006 N 0.80689(12) 0.44939(14) 0.82164(10) 0.0649(4) Uani 1 1 d . . . . .
N003 N 0.66856(8) 0.30812(10) 0.68903(8) 0.0426(3) Uani 1 1 d . . . . .
N004 N 0.84545(9) 0.27136(11) 0.76658(8) 0.0445(3) Uani 1 1 d . . . . .
N002 N 0.67141(13) 0.3478(2) 0.86191(13) 0.0876(7) Uani 1 1 d . . . . .
N001 N 0.84459(11) 0.25566(13) 0.93928(11) 0.0576(4) Uani 1 1 d . . . . .
C015 C 0.63819(11) 0.21718(13) 0.65488(10) 0.0454(3) Uani 1 1 d . . . . .
H015 H 0.602323 0.211558 0.595879 0.055 Uiso 1 1 calc R U . . .
C016 C 0.66078(10) 0.12293(12) 0.71000(10) 0.0436(3) Uani 1 1 d . . . . .
C003 C 0.64891(10) 0.39918(12) 0.63370(10) 0.0435(3) Uani 1 1 d . . . . .
C021 C 0.85582(10) 0.17325(13) 0.72994(10) 0.0440(3) Uani 1 1 d . . . . .
C024 C 0.86594(10) -0.02190(14) 0.65662(11) 0.0488(4) Uani 1 1 d D . . . .
C007 C 0.60361(12) 0.58273(13) 0.60467(11) 0.0502(4) Uani 1 1 d . . . . .
H007 H 0.585452 0.645755 0.621082 0.060 Uiso 1 1 calc R U . . .
C012 C 0.56966(14) 0.85727(16) 0.36739(14) 0.0638(5) Uani 1 1 d . . . . .
H012 H 0.562228 0.917656 0.332668 0.077 Uiso 1 1 calc R U . . .
C010 C 0.56040(12) 0.66732(15) 0.38216(12) 0.0531(4) Uani 1 1 d . . . . .
H010 H 0.545800 0.599666 0.356494 0.064 Uiso 1 1 calc R U . . .
C022 C 0.83742(12) 0.16766(14) 0.64303(11) 0.0509(4) Uani 1 1 d . . . . .
H022 H 0.821342 0.229458 0.608925 0.061 Uiso 1 1 calc R U . . .
C008 C 0.62319(11) 0.49395(13) 0.65792(11) 0.0484(3) Uani 1 1 d . . . . .
H008 H 0.619119 0.497659 0.710257 0.058 Uiso 1 1 calc R U . . .
C025 C 0.88366(11) -0.01482(14) 0.74351(11) 0.0487(3) Uani 1 1 d . . . . .
H025 H 0.898788 -0.076721 0.777529 0.058 Uiso 1 1 calc R U . . .
C002 C 0.61964(13) 0.34412(16) 0.88656(11) 0.0564(4) Uani 1 1 d . . . . .
C004 C 0.65527(12) 0.39504(13) 0.55655(11) 0.0493(4) Uani 1 1 d . . . . .
H004 H 0.672540 0.331595 0.539799 0.059 Uiso 1 1 calc R U . . .
C020 C 0.73296(11) 0.05920(13) 0.84817(11) 0.0480(3) Uani 1 1 d . . . . .
H020 H 0.767343 0.071798 0.906745 0.058 Uiso 1 1 calc R U . . .
C005 C 0.63621(12) 0.48422(13) 0.50414(11) 0.0508(4) Uani 1 1 d . . . . .
H005 H 0.640691 0.480287 0.452012 0.061 Uiso 1 1 calc R U . . .
C009 C 0.59367(11) 0.67621(13) 0.47130(11) 0.0473(3) Uani 1 1 d . . . . .
C017 C 0.63140(12) 0.02156(14) 0.67900(12) 0.0560(4) Uani 1 1 d . . . . .
H017 H 0.596032 0.010657 0.620409 0.067 Uiso 1 1 calc R U . . .
C006 C 0.61043(10) 0.58000(13) 0.52717(11) 0.0465(3) Uani 1 1 d . . . . .
C018 C 0.65517(13) -0.06337(14) 0.73601(13) 0.0598(4) Uani 1 1 d . . . . .
H018 H 0.636908 -0.132976 0.716514 0.072 Uiso 1 1 calc R U . . .
C001 C 0.88912(12) 0.20207(13) 0.99562(11) 0.0486(4) Uani 1 1 d . . . . .
C011 C 0.54848(13) 0.75682(17) 0.33068(13) 0.0602(4) Uani 1 1 d . . . . .
H011 H 0.525990 0.749171 0.270805 0.072 Uiso 1 1 calc R U . . .
C026 C 0.87930(10) 0.08185(13) 0.78026(10) 0.0460(3) Uani 1 1 d . . . . .
H026 H 0.892157 0.085528 0.838868 0.055 Uiso 1 1 calc R U . . .
C028 C 0.86535(14) 0.45625(15) 0.78956(13) 0.0622(5) Uani 1 1 d . . . . .
C014 C 0.61373(14) 0.77850(15) 0.50692(14) 0.0592(4) Uani 1 1 d . . . . .
H014 H 0.635683 0.786858 0.566695 0.071 Uiso 1 1 calc R U . . .
C013 C 0.60177(16) 0.86799(16) 0.45543(15) 0.0673(5) Uani 1 1 d . . . . .
H013 H 0.615574 0.936000 0.480587 0.081 Uiso 1 1 calc R U . . .
C023 C 0.84291(12) 0.07074(15) 0.60715(11) 0.0537(4) Uani 1 1 d . . . . .
H023 H 0.830964 0.067450 0.548749 0.064 Uiso 1 1 calc R U . . .
C027 C 0.88207(12) 0.35582(15) 0.75717(12) 0.0547(4) Uani 1 1 d . . . . .
H027 H 0.918614 0.353056 0.730193 0.066 Uiso 1 1 calc R U . . .
C019 C 0.70602(12) -0.04411(14) 0.82177(12) 0.0536(4) Uani 1 1 d . . . . .
H019 H 0.722161 -0.100245 0.861726 0.064 Uiso 1 1 calc R U . . .
C032 C 0.7877(2) 0.5396(2) 0.85250(15) 0.0969(10) Uani 1 1 d . . . . .
H032 H 0.747529 0.536727 0.875078 0.116 Uiso 1 1 calc R U . . .
C031 C 0.8264(3) 0.6369(3) 0.8516(2) 0.1340(18) Uani 1 1 d . . . . .
H031 H 0.810913 0.699129 0.871572 0.161 Uiso 1 1 calc R U . . .
C029 C 0.9070(2) 0.55056(19) 0.7882(2) 0.0947(9) Uani 1 1 d . . . . .
H029 H 0.947186 0.552670 0.765565 0.114 Uiso 1 1 calc R U . . .
C030 C 0.8869(3) 0.6408(2) 0.8213(3) 0.1307(17) Uani 1 1 d . . . . .
H030 H 0.915021 0.705369 0.823079 0.157 Uiso 1 1 calc R U . . .
C1A C 0.8714(7) -0.1275(4) 0.6172(8) 0.057(2) Uani 0.55(3) 1 d DG . P A 1
C2A C 0.8265(7) -0.2128(7) 0.6310(7) 0.0765(19) Uani 0.55(3) 1 d G . P A 1
H2A H 0.791965 -0.201021 0.659442 0.092 Uiso 0.55(3) 1 calc R U P A 1
C3A C 0.8333(8) -0.3156(5) 0.6024(7) 0.089(2) Uani 0.55(3) 1 d G . P A 1
H3A H 0.803332 -0.372665 0.611638 0.107 Uiso 0.55(3) 1 calc R U P A 1
C4A C 0.8850(7) -0.3332(7) 0.5600(7) 0.081(2) Uani 0.55(3) 1 d G . P A 1
H4A H 0.889536 -0.401980 0.540798 0.097 Uiso 0.55(3) 1 calc R U P A 1
C5A C 0.9298(6) -0.2479(11) 0.5462(6) 0.073(2) Uani 0.55(3) 1 d G . P A 1
H5A H 0.964373 -0.259650 0.517760 0.088 Uiso 0.55(3) 1 calc R U P A 1
C6A C 0.9230(7) -0.1451(8) 0.5748(7) 0.0654(15) Uani 0.55(3) 1 d G . P A 1
H6A H 0.953008 -0.088005 0.565563 0.078 Uiso 0.55(3) 1 calc R U P A 1
C1B C 0.8766(9) -0.1246(7) 0.6212(9) 0.061(2) Uani 0.45(3) 1 d DG . P A 2
C2B C 0.8455(10) -0.2236(9) 0.6332(8) 0.074(2) Uani 0.45(3) 1 d G . P A 2
H2B H 0.814187 -0.227926 0.665643 0.089 Uiso 0.45(3) 1 calc R U P A 2
C3B C 0.8613(12) -0.3162(6) 0.5966(7) 0.085(3) Uani 0.45(3) 1 d G . P A 2
H3B H 0.840488 -0.382396 0.604615 0.102 Uiso 0.45(3) 1 calc R U P A 2
C4B C 0.9081(10) -0.3097(10) 0.5481(6) 0.078(3) Uani 0.45(3) 1 d G . P A 2
H4B H 0.918629 -0.371666 0.523624 0.094 Uiso 0.45(3) 1 calc R U P A 2
C5B C 0.9391(7) -0.2108(14) 0.5361(8) 0.076(2) Uani 0.45(3) 1 d G . P A 2
H5B H 0.970466 -0.206466 0.503661 0.091 Uiso 0.45(3) 1 calc R U P A 2
C6B C 0.9234(9) -0.1182(11) 0.5727(10) 0.072(2) Uani 0.45(3) 1 d G . P A 2
H6B H 0.944165 -0.051994 0.564689 0.086 Uiso 0.45(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 93.80(7) . . ?
N002 Fe01 N006 95.23(10) . . ?
N001 Fe01 N006 96.27(7) . . ?
N002 Fe01 N005 95.51(9) . . ?
N001 Fe01 N005 90.94(6) . . ?
N006 Fe01 N005 166.63(6) . . ?
N002 Fe01 N003 93.17(7) . . ?
N001 Fe01 N003 167.08(6) . . ?
N006 Fe01 N003 93.92(5) . . ?
N005 Fe01 N003 77.56(5) . . ?
N002 Fe01 N004 170.89(8) . . ?
N001 Fe01 N004 92.02(6) . . ?
N006 Fe01 N004 77.15(6) . . ?
N005 Fe01 N004 91.39(5) . . ?
N003 Fe01 N004 82.50(5) . . ?
C020 N005 C016 117.81(14) . . ?
C020 N005 Fe01 127.62(11) . . ?
C016 N005 Fe01 114.38(10) . . ?
C032 N006 C028 117.8(2) . . ?
C032 N006 Fe01 126.3(2) . . ?
C028 N006 Fe01 115.92(12) . . ?
C015 N003 C003 117.90(13) . . ?
C015 N003 Fe01 113.99(11) . . ?
C003 N003 Fe01 127.50(10) . . ?
C027 N004 C021 119.18(15) . . ?
C027 N004 Fe01 114.31(12) . . ?
C021 N004 Fe01 125.78(11) . . ?
C002 N002 Fe01 160.0(2) . . ?
C001 N001 Fe01 159.97(15) . . ?
N003 C015 C016 118.44(14) . . ?
N005 C016 C017 122.47(15) . . ?
N005 C016 C015 114.91(13) . . ?
C017 C016 C015 122.61(15) . . ?
C004 C003 C008 119.38(15) . . ?
C004 C003 N003 121.15(14) . . ?
C008 C003 N003 119.47(14) . . ?
C026 C021 C022 120.06(15) . . ?
C026 C021 N004 119.40(14) . . ?
C022 C021 N004 120.41(14) . . ?
C023 C024 C025 118.47(15) . . ?
C023 C024 C1B 121.9(6) . . ?
C025 C024 C1B 119.6(6) . . ?
C023 C024 C1A 120.7(5) . . ?
C025 C024 C1A 120.8(5) . . ?
C008 C007 C006 121.19(15) . . ?
C013 C012 C011 119.53(18) . . ?
C011 C010 C009 121.18(18) . . ?
C023 C022 C021 119.86(16) . . ?
C007 C008 C003 120.04(15) . . ?
C026 C025 C024 121.17(15) . . ?
N002 C002 S002 179.28(19) . . ?
C005 C004 C003 120.18(15) . . ?
N005 C020 C019 122.84(16) . . ?
C004 C005 C006 121.40(16) . . ?
C010 C009 C014 117.62(16) . . ?
C010 C009 C006 121.41(15) . . ?
C014 C009 C006 120.93(16) . . ?
C018 C017 C016 118.83(16) . . ?
C007 C006 C005 117.79(15) . . ?
C007 C006 C009 121.82(15) . . ?
C005 C006 C009 120.36(15) . . ?
C019 C018 C017 118.98(16) . . ?
N001 C001 S001 177.78(17) . . ?
C012 C011 C010 120.23(19) . . ?
C025 C026 C021 119.59(15) . . ?
N006 C028 C029 123.3(2) . . ?
N006 C028 C027 114.40(17) . . ?
C029 C028 C027 122.3(2) . . ?
C013 C014 C009 121.19(19) . . ?
C012 C013 C014 120.24(19) . . ?
C022 C023 C024 120.83(16) . . ?
N004 C027 C028 118.06(18) . . ?
C018 C019 C020 119.04(16) . . ?
N006 C032 C031 121.5(4) . . ?
C030 C031 C032 119.5(3) . . ?
C030 C029 C028 117.4(4) . . ?
C031 C030 C029 120.4(3) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 116.2(6) . . ?
C6A C1A C024 123.6(6) . . ?
C3A C2A C1A 120.0 . . ?
C4A C3A C2A 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 125.8(8) . . ?
C6B C1B C024 114.2(8) . . ?
C3B C2B C1B 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 N002 1.996(2) . ?
Fe01 N001 2.0071(16) . ?
Fe01 N006 2.048(2) . ?
Fe01 N005 2.0749(13) . ?
Fe01 N003 2.1046(13) . ?
Fe01 N004 2.1197(14) . ?
S002 C002 1.608(2) . ?
S001 C001 1.6116(18) . ?
N005 C020 1.328(2) . ?
N005 C016 1.339(2) . ?
N006 C032 1.339(3) . ?
N006 C028 1.344(3) . ?
N003 C015 1.274(2) . ?
N003 C003 1.418(2) . ?
N004 C027 1.269(2) . ?
N004 C021 1.416(2) . ?
N002 C002 1.142(3) . ?
N001 C001 1.148(2) . ?
C015 C016 1.446(2) . ?
C016 C017 1.373(2) . ?
C003 C004 1.373(2) . ?
C003 C008 1.382(2) . ?
C021 C026 1.374(2) . ?
C021 C022 1.382(2) . ?
C024 C023 1.380(2) . ?
C024 C025 1.385(2) . ?
C024 C1B 1.457(7) . ?
C024 C1A 1.495(5) . ?
C007 C008 1.375(2) . ?
C007 C006 1.383(2) . ?
C012 C013 1.368(3) . ?
C012 C011 1.372(3) . ?
C010 C011 1.376(3) . ?
C010 C009 1.382(2) . ?
C022 C023 1.372(2) . ?
C025 C026 1.371(2) . ?
C004 C005 1.372(2) . ?
C020 C019 1.371(2) . ?
C005 C006 1.385(2) . ?
C009 C014 1.385(2) . ?
C009 C006 1.477(2) . ?
C017 C018 1.372(3) . ?
C018 C019 1.365(3) . ?
C028 C029 1.378(3) . ?
C028 C027 1.443(3) . ?
C014 C013 1.376(3) . ?
C032 C031 1.382(6) . ?
C031 C030 1.353(7) . ?
C029 C030 1.366(5) . ?
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 . ?
