#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/22/2312215.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_2312215
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                 115.7957(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2322(2)
_cell_length_b                   12.45080(10)
_cell_length_c                   17.2080(2)
_cell_measurement_reflns_used    12198
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.922
_cell_measurement_theta_min      1.865
_cell_volume                     3324.15(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  0.0308
_diffrn_reflns_av_unetI/netI     0.0317
_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            24928
_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         25.078
_diffrn_reflns_theta_min         1.876
_exptl_absorpt_coefficient_mu    0.452
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0080(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   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7757
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0382
_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)+(0.0536P)²+0.8167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1113
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6822
_reflns_number_total             7757
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_225K.cif
_cod_data_source_block           SC2_225K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312215
_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 0.75846(2) 0.30299(2) 0.82371(2) 0.04774(9) Uani 1 1 d . . . . .
S002 S 0.54527(3) 0.34128(4) 0.92139(3) 0.06131(13) Uani 1 1 d . . . . .
S001 S 0.95156(4) 0.11740(4) 1.07068(3) 0.06872(15) Uani 1 1 d . . . . .
N005 N 0.71110(9) 0.14316(10) 0.79380(8) 0.0446(3) Uani 1 1 d . . . . .
N006 N 0.81023(11) 0.45544(13) 0.82145(10) 0.0622(4) Uani 1 1 d . . . . .
N003 N 0.66781(9) 0.31012(10) 0.68812(9) 0.0449(3) Uani 1 1 d . . . . .
N004 N 0.84767(9) 0.27415(11) 0.76646(8) 0.0458(3) Uani 1 1 d . . . . .
N002 N 0.67123(13) 0.35918(19) 0.86498(12) 0.0780(5) Uani 1 1 d . . . . .
N001 N 0.84702(11) 0.25565(13) 0.94297(10) 0.0597(4) Uani 1 1 d . . . . .
C015 C 0.63903(11) 0.21905(13) 0.65503(10) 0.0488(3) Uani 1 1 d . . . . .
H015 H 0.603914 0.212784 0.596164 0.059 Uiso 1 1 calc R U . . .
C016 C 0.66148(10) 0.12497(13) 0.70997(10) 0.0461(3) Uani 1 1 d . . . . .
C003 C 0.64821(10) 0.39999(13) 0.63221(10) 0.0455(3) Uani 1 1 d . . . . .
C021 C 0.85745(10) 0.17650(13) 0.72963(10) 0.0452(3) Uani 1 1 d . . . . .
C024 C 0.86597(11) -0.01834(14) 0.65606(11) 0.0510(4) Uani 1 1 d D . . . .
C007 C 0.60366(12) 0.58306(14) 0.60280(12) 0.0533(4) Uani 1 1 d . . . . .
H007 H 0.585965 0.646233 0.619110 0.064 Uiso 1 1 calc R U . . .
C012 C 0.56878(15) 0.85450(17) 0.36521(15) 0.0689(5) Uani 1 1 d . . . . .
H012 H 0.561275 0.914439 0.330407 0.083 Uiso 1 1 calc R U . . .
C010 C 0.55978(12) 0.66549(16) 0.38070(12) 0.0561(4) Uani 1 1 d . . . . .
H010 H 0.545266 0.597908 0.355449 0.067 Uiso 1 1 calc R U . . .
C022 C 0.83908(12) 0.17099(14) 0.64320(11) 0.0526(4) Uani 1 1 d . . . . .
H022 H 0.823457 0.232699 0.609402 0.063 Uiso 1 1 calc R U . . .
C008 C 0.62332(11) 0.49520(14) 0.65622(11) 0.0515(4) Uani 1 1 d . . . . .
H008 H 0.619901 0.499693 0.708593 0.062 Uiso 1 1 calc R U . . .
C025 C 0.88351(11) -0.01126(14) 0.74245(11) 0.0506(4) Uani 1 1 d . . . . .
H025 H 0.898136 -0.073047 0.776183 0.061 Uiso 1 1 calc R U . . .
C002 C 0.61892(13) 0.35105(15) 0.88849(11) 0.0552(4) Uani 1 1 d . . . . .
C004 C 0.65392(12) 0.39497(13) 0.55534(11) 0.0515(4) Uani 1 1 d . . . . .
H004 H 0.670687 0.331322 0.538730 0.062 Uiso 1 1 calc R U . . .
C020 C 0.73164(11) 0.05980(14) 0.84734(11) 0.0516(4) Uani 1 1 d . . . . .
H020 H 0.765194 0.071708 0.905909 0.062 Uiso 1 1 calc R U . . .
C005 C 0.63501(12) 0.48345(14) 0.50276(11) 0.0532(4) Uani 1 1 d . . . . .
H005 H 0.639314 0.478863 0.450831 0.064 Uiso 1 1 calc R U . . .
C009 C 0.59298(11) 0.67490(13) 0.46926(12) 0.0507(4) Uani 1 1 d . . . . .
C017 C 0.63296(13) 0.02418(15) 0.67826(12) 0.0596(4) Uani 1 1 d . . . . .
H017 H 0.598558 0.013744 0.619656 0.072 Uiso 1 1 calc R U . . .
C006 C 0.60962(11) 0.57957(13) 0.52533(11) 0.0487(3) Uani 1 1 d . . . . .
C018 C 0.65605(14) -0.06114(15) 0.73452(14) 0.0651(5) Uani 1 1 d . . . . .
H018 H 0.638114 -0.130381 0.714474 0.078 Uiso 1 1 calc R U . . .
C001 C 0.89093(12) 0.19932(13) 0.99687(11) 0.0507(4) Uani 1 1 d . . . . .
C011 C 0.54774(13) 0.75432(17) 0.32903(14) 0.0642(5) Uani 1 1 d . . . . .
H011 H 0.525287 0.746316 0.269474 0.077 Uiso 1 1 calc R U . . .
C026 C 0.87971(10) 0.08516(13) 0.77921(10) 0.0476(3) Uani 1 1 d . . . . .
H026 H 0.892171 0.088623 0.837440 0.057 Uiso 1 1 calc R U . . .
C028 C 0.86708(13) 0.45953(15) 0.78765(12) 0.0608(5) Uani 1 1 d . . . . .
C014 C 0.61254(14) 0.77697(15) 0.50406(14) 0.0637(5) Uani 1 1 d . . . . .
H014 H 0.634085 0.785827 0.563470 0.076 Uiso 1 1 calc R U . . .
C013 C 0.60073(17) 0.86581(16) 0.45238(16) 0.0730(6) Uani 1 1 d . . . . .
H013 H 0.614629 0.933729 0.477119 0.088 Uiso 1 1 calc R U . . .
C023 C 0.84393(12) 0.07420(15) 0.60723(11) 0.0560(4) Uani 1 1 d . . . . .
H023 H 0.832183 0.071074 0.549165 0.067 Uiso 1 1 calc R U . . .
C027 C 0.88267(12) 0.35884(14) 0.75545(12) 0.0552(4) Uani 1 1 d . . . . .
H027 H 0.917836 0.356023 0.727059 0.066 Uiso 1 1 calc R U . . .
C019 C 0.70550(13) -0.04279(14) 0.81988(13) 0.0584(4) Uani 1 1 d . . . . .
H019 H 0.721370 -0.099260 0.859153 0.070 Uiso 1 1 calc R U . . .
C032 C 0.7931(2) 0.5470(2) 0.85160(15) 0.0870(8) Uani 1 1 d . . . . .
H032 H 0.753492 0.546470 0.874880 0.104 Uiso 1 1 calc R U . . .
C031 C 0.8329(3) 0.6425(2) 0.8490(2) 0.1140(13) Uani 1 1 d . . . . .
H031 H 0.819588 0.705321 0.869807 0.137 Uiso 1 1 calc R U . . .
C029 C 0.90936(19) 0.55253(18) 0.78430(19) 0.0902(8) Uani 1 1 d . . . . .
H029 H 0.948937 0.552096 0.760959 0.108 Uiso 1 1 calc R U . . .
C030 C 0.8917(3) 0.6444(2) 0.8159(2) 0.1143(12) Uani 1 1 d . . . . .
H030 H 0.919491 0.708110 0.814892 0.137 Uiso 1 1 calc R U . . .
C1A C 0.8718(7) -0.1246(5) 0.6196(7) 0.057(2) Uani 0.56(3) 1 d DG . P A 1
C2A C 0.8256(7) -0.2094(6) 0.6315(6) 0.0804(19) Uani 0.56(3) 1 d G . P A 1
H2A H 0.790825 -0.197876 0.659635 0.097 Uiso 0.56(3) 1 calc R U P A 1
C3A C 0.8312(9) -0.3113(5) 0.6014(7) 0.095(2) Uani 0.56(3) 1 d G . P A 1
H3A H 0.800253 -0.367954 0.609331 0.114 Uiso 0.56(3) 1 calc R U P A 1
C4A C 0.8831(8) -0.3284(7) 0.5594(7) 0.086(3) Uani 0.56(3) 1 d G . P A 1
H4A H 0.886900 -0.396627 0.539187 0.104 Uiso 0.56(3) 1 calc R U P A 1
C5A C 0.9294(6) -0.2437(11) 0.5475(7) 0.081(2) Uani 0.56(3) 1 d G . P A 1
H5A H 0.964118 -0.255222 0.519344 0.098 Uiso 0.56(3) 1 calc R U P A 1
C6A C 0.9237(6) -0.1418(9) 0.5776(7) 0.0697(17) Uani 0.56(3) 1 d G . P A 1
H6A H 0.954690 -0.085142 0.569647 0.084 Uiso 0.56(3) 1 calc R U P A 1
C1B C 0.8757(9) -0.1187(7) 0.6177(9) 0.068(3) Uani 0.44(3) 1 d DG . P A 2
C2B C 0.8446(11) -0.2168(9) 0.6307(8) 0.078(2) Uani 0.44(3) 1 d G . P A 2
H2B H 0.812949 -0.220044 0.662705 0.094 Uiso 0.44(3) 1 calc R U P A 2
C3B C 0.8609(14) -0.3100(7) 0.5959(7) 0.089(3) Uani 0.44(3) 1 d G . P A 2
H3B H 0.840185 -0.375625 0.604564 0.107 Uiso 0.44(3) 1 calc R U P A 2
C4B C 0.9083(11) -0.3051(10) 0.5480(6) 0.087(3) Uani 0.44(3) 1 d G . P A 2
H4B H 0.919215 -0.367478 0.524703 0.104 Uiso 0.44(3) 1 calc R U P A 2
C5B C 0.9393(8) -0.2070(15) 0.5350(8) 0.083(3) Uani 0.44(3) 1 d G . P A 2
H5B H 0.971008 -0.203750 0.502981 0.100 Uiso 0.44(3) 1 calc R U P A 2
C6B C 0.9230(9) -0.1138(11) 0.5698(9) 0.074(2) Uani 0.44(3) 1 d G . P A 2
H6B H 0.943773 -0.048166 0.561122 0.089 Uiso 0.44(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 95.20(7) . . ?
N001 Fe01 N006 98.14(7) . . ?
N002 Fe01 N006 94.56(8) . . ?
N001 Fe01 N005 90.76(6) . . ?
N002 Fe01 N005 98.13(8) . . ?
N006 Fe01 N005 163.77(6) . . ?
N001 Fe01 N003 164.93(6) . . ?
N002 Fe01 N003 93.75(6) . . ?
N006 Fe01 N003 93.20(5) . . ?
N005 Fe01 N003 75.97(5) . . ?
N001 Fe01 N004 92.35(6) . . ?
N002 Fe01 N004 168.46(7) . . ?
N006 Fe01 N004 75.70(6) . . ?
N005 Fe01 N004 90.47(5) . . ?
N003 Fe01 N004 80.83(5) . . ?
C020 N005 C016 117.88(14) . . ?
C020 N005 Fe01 127.18(11) . . ?
C016 N005 Fe01 114.64(10) . . ?
C032 N006 C028 117.5(2) . . ?
C032 N006 Fe01 126.5(2) . . ?
C028 N006 Fe01 115.98(12) . . ?
C015 N003 C003 118.02(14) . . ?
C015 N003 Fe01 113.79(11) . . ?
C003 N003 Fe01 127.50(10) . . ?
C027 N004 C021 119.36(15) . . ?
C027 N004 Fe01 113.80(12) . . ?
C021 N004 Fe01 125.95(11) . . ?
C002 N002 Fe01 154.9(2) . . ?
C001 N001 Fe01 158.77(15) . . ?
N003 C015 C016 119.25(15) . . ?
N005 C016 C017 122.28(15) . . ?
N005 C016 C015 115.53(14) . . ?
C017 C016 C015 122.19(15) . . ?
C004 C003 C008 119.30(15) . . ?
C004 C003 N003 121.55(14) . . ?
C008 C003 N003 119.15(14) . . ?
C026 C021 C022 119.95(15) . . ?
C026 C021 N004 119.30(14) . . ?
C022 C021 N004 120.60(15) . . ?
C023 C024 C025 118.34(16) . . ?
C023 C024 C1B 119.8(5) . . ?
C025 C024 C1B 121.8(6) . . ?
C023 C024 C1A 122.6(4) . . ?
C025 C024 C1A 119.1(4) . . ?
C008 C007 C006 121.38(15) . . ?
C013 C012 C011 119.65(19) . . ?
C011 C010 C009 121.22(19) . . ?
C023 C022 C021 119.90(16) . . ?
C007 C008 C003 120.06(16) . . ?
C026 C025 C024 121.24(16) . . ?
N002 C002 S002 179.3(2) . . ?
C003 C004 C005 120.26(15) . . ?
N005 C020 C019 122.76(16) . . ?
C004 C005 C006 121.45(16) . . ?
C010 C009 C014 117.52(17) . . ?
C010 C009 C006 121.50(16) . . ?
C014 C009 C006 120.96(17) . . ?
C016 C017 C018 118.90(17) . . ?
C007 C006 C005 117.54(15) . . ?
C007 C006 C009 122.02(15) . . ?
C005 C006 C009 120.40(15) . . ?
C019 C018 C017 118.99(17) . . ?
N001 C001 S001 178.37(17) . . ?
C012 C011 C010 120.1(2) . . ?
C025 C026 C021 119.68(15) . . ?
N006 C028 C029 123.2(2) . . ?
N006 C028 C027 115.28(17) . . ?
C029 C028 C027 121.5(2) . . ?
C013 C014 C009 121.3(2) . . ?
C012 C013 C014 120.2(2) . . ?
C022 C023 C024 120.88(16) . . ?
N004 C027 C028 119.00(18) . . ?
C018 C019 C020 119.18(17) . . ?
N006 C032 C031 121.6(3) . . ?
C030 C031 C032 119.9(3) . . ?
C030 C029 C028 118.4(3) . . ?
C029 C030 C031 119.3(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 . . ?
C3A C4A C5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B C024 123.6(8) . . ?
C6B C1B C024 116.3(8) . . ?
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 N001 2.0403(16) . ?
Fe01 N002 2.045(2) . ?
Fe01 N006 2.1048(18) . ?
Fe01 N005 2.1274(13) . ?
Fe01 N003 2.1725(13) . ?
Fe01 N004 2.1866(14) . ?
S002 C002 1.604(2) . ?
S001 C001 1.6094(18) . ?
N005 C020 1.329(2) . ?
N005 C016 1.338(2) . ?
N006 C032 1.338(3) . ?
N006 C028 1.340(3) . ?
N003 C015 1.269(2) . ?
N003 C003 1.417(2) . ?
N004 C027 1.269(2) . ?
N004 C021 1.414(2) . ?
N002 C002 1.142(3) . ?
N001 C001 1.146(2) . ?
C015 C016 1.448(2) . ?
C016 C017 1.371(2) . ?
C003 C004 1.370(2) . ?
C003 C008 1.383(2) . ?
C021 C026 1.372(2) . ?
C021 C022 1.381(2) . ?
C024 C023 1.378(3) . ?
C024 C025 1.385(2) . ?
C024 C1B 1.456(7) . ?
C024 C1A 1.487(5) . ?
C007 C008 1.373(2) . ?
C007 C006 1.382(2) . ?
C012 C013 1.362(3) . ?
C012 C011 1.371(3) . ?
C010 C011 1.377(3) . ?
C010 C009 1.380(3) . ?
C022 C023 1.374(2) . ?
C025 C026 1.372(2) . ?
C004 C005 1.372(2) . ?
C020 C019 1.368(2) . ?
C005 C006 1.387(2) . ?
C009 C014 1.383(3) . ?
C009 C006 1.477(2) . ?
C017 C018 1.374(3) . ?
C018 C019 1.359(3) . ?
C028 C029 1.382(3) . ?
C028 C027 1.442(3) . ?
C014 C013 1.378(3) . ?
C032 C031 1.383(5) . ?
C031 C030 1.361(6) . ?
C029 C030 1.357(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 . ?
