#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/22/2312206.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_2312206
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                 115.8593(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.30690(10)
_cell_length_b                   12.24830(10)
_cell_length_c                   16.90940(10)
_cell_measurement_reflns_used    19316
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.01
_cell_measurement_theta_min      1.894
_cell_volume                     3225.54(5)
_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  0.0298
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.970
_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            24060
_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         1.892
_exptl_absorpt_coefficient_mu    0.466
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0024(4)
_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   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7514
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0315
_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)+(0.0498P)²+0.9568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7039
_reflns_number_total             7514
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_141K.cif
_cod_data_source_block           SC2_141K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_cell_volume        3225.54(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312206
_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 0.75507(2) 0.28991(2) 0.81377(2) 0.02539(7) Uani 1 1 d . . . . .
S002 S 0.54596(2) 0.33211(3) 0.91713(2) 0.03284(9) Uani 1 1 d . . . . .
S001 S 0.94767(2) 0.13789(3) 1.07835(2) 0.03756(10) Uani 1 1 d . . . . .
N005 N 0.71399(7) 0.13895(8) 0.79463(7) 0.0255(2) Uani 1 1 d . . . . .
N006 N 0.79855(8) 0.43802(9) 0.82332(7) 0.0330(3) Uani 1 1 d . . . . .
N003 N 0.66960(7) 0.30276(8) 0.69133(7) 0.0267(2) Uani 1 1 d . . . . .
N004 N 0.83937(7) 0.26608(9) 0.76760(7) 0.0286(2) Uani 1 1 d . . . . .
N002 N 0.67182(8) 0.32559(10) 0.85707(8) 0.0327(2) Uani 1 1 d . . . . .
N001 N 0.83939(8) 0.25588(9) 0.93179(7) 0.0306(2) Uani 1 1 d . . . . .
C015 C 0.63573(9) 0.21214(10) 0.65483(9) 0.0288(3) Uani 1 1 d . . . . .
H015 H 0.597914 0.207973 0.595491 0.035 Uiso 1 1 calc R U . . .
C016 C 0.65924(8) 0.11712(10) 0.71045(8) 0.0271(2) Uani 1 1 d . . . . .
C003 C 0.65003(8) 0.39714(10) 0.63693(8) 0.0277(3) Uani 1 1 d . . . . .
C021 C 0.85136(9) 0.16675(11) 0.73099(9) 0.0289(3) Uani 1 1 d . . . . .
C024 C 0.86557(9) -0.03017(11) 0.65812(9) 0.0316(3) Uani 1 1 d D . . . .
C007 C 0.60254(9) 0.58233(11) 0.60847(9) 0.0316(3) Uani 1 1 d . . . . .
H007 H 0.582910 0.645025 0.624911 0.038 Uiso 1 1 calc R U . . .
C012 C 0.57106(10) 0.86630(12) 0.37260(10) 0.0371(3) Uani 1 1 d . . . . .
H012 H 0.563352 0.928292 0.338198 0.044 Uiso 1 1 calc R U . . .
C010 C 0.56196(9) 0.67308(11) 0.38527(9) 0.0323(3) Uani 1 1 d . . . . .
H010 H 0.547571 0.604919 0.358556 0.039 Uiso 1 1 calc R U . . .
C022 C 0.83284(10) 0.16128(12) 0.64320(9) 0.0336(3) Uani 1 1 d . . . . .
H022 H 0.815192 0.223485 0.608301 0.040 Uiso 1 1 calc R U . . .
C008 C 0.62207(9) 0.49114(11) 0.66153(9) 0.0304(3) Uani 1 1 d . . . . .
H008 H 0.616426 0.492931 0.713752 0.037 Uiso 1 1 calc R U . . .
C025 C 0.88366(9) -0.02278(11) 0.74626(9) 0.0327(3) Uani 1 1 d . . . . .
H025 H 0.900161 -0.085151 0.781067 0.039 Uiso 1 1 calc R U . . .
C002 C 0.61984(9) 0.32844(10) 0.88236(8) 0.0285(3) Uani 1 1 d . . . . .
C004 C 0.65813(9) 0.39486(10) 0.55960(9) 0.0308(3) Uani 1 1 d . . . . .
H004 H 0.676511 0.331535 0.542621 0.037 Uiso 1 1 calc R U . . .
C020 C 0.73627(9) 0.05673(11) 0.85173(9) 0.0300(3) Uani 1 1 d . . . . .
H020 H 0.772563 0.070830 0.910399 0.036 Uiso 1 1 calc R U . . .
C005 C 0.63893(9) 0.48662(11) 0.50729(9) 0.0317(3) Uani 1 1 d . . . . .
H005 H 0.644396 0.484358 0.454987 0.038 Uiso 1 1 calc R U . . .
C009 C 0.59522(9) 0.68058(11) 0.47583(9) 0.0293(3) Uani 1 1 d . . . . .
C017 C 0.62822(10) 0.01405(11) 0.68185(9) 0.0337(3) Uani 1 1 d . . . . .
H017 H 0.590749 0.001682 0.623244 0.040 Uiso 1 1 calc R U . . .
C006 C 0.61170(9) 0.58203(10) 0.53104(9) 0.0291(3) Uani 1 1 d . . . . .
C018 C 0.65349(10) -0.07043(11) 0.74130(10) 0.0360(3) Uani 1 1 d . . . . .
H018 H 0.634238 -0.141178 0.723532 0.043 Uiso 1 1 calc R U . . .
C001 C 0.88493(9) 0.20945(10) 0.99366(9) 0.0284(3) Uani 1 1 d . . . . .
C011 C 0.54976(10) 0.76499(12) 0.33388(10) 0.0358(3) Uani 1 1 d . . . . .
H011 H 0.527151 0.758422 0.273110 0.043 Uiso 1 1 calc R U . . .
C026 C 0.87771(9) 0.07469(11) 0.78322(9) 0.0312(3) Uani 1 1 d . . . . .
H026 H 0.891261 0.078736 0.842754 0.037 Uiso 1 1 calc R U . . .
C028 C 0.85995(10) 0.45047(12) 0.79542(10) 0.0386(3) Uani 1 1 d . . . . .
C014 C 0.61575(10) 0.78338(11) 0.51355(10) 0.0351(3) Uani 1 1 d . . . . .
H014 H 0.637917 0.790495 0.574251 0.042 Uiso 1 1 calc R U . . .
C013 C 0.60379(11) 0.87531(12) 0.46240(11) 0.0394(3) Uani 1 1 d . . . . .
H013 H 0.617931 0.943667 0.488796 0.047 Uiso 1 1 calc R U . . .
C023 C 0.84057(10) 0.06323(12) 0.60723(9) 0.0352(3) Uani 1 1 d . . . . .
H023 H 0.828839 0.059879 0.548117 0.042 Uiso 1 1 calc R U . . .
C027 C 0.87926(10) 0.35143(12) 0.76221(10) 0.0362(3) Uani 1 1 d . . . . .
H027 H 0.918446 0.349529 0.738224 0.043 Uiso 1 1 calc R U . . .
C019 C 0.70769(9) -0.04825(11) 0.82736(9) 0.0335(3) Uani 1 1 d . . . . .
H019 H 0.725011 -0.103863 0.868962 0.040 Uiso 1 1 calc R U . . .
C032 C 0.77531(11) 0.52486(12) 0.85539(10) 0.0420(4) Uani 1 1 d . . . . .
H032 H 0.733494 0.517199 0.875591 0.050 Uiso 1 1 calc R U . . .
C031 C 0.81212(14) 0.62598(13) 0.85921(13) 0.0570(5) Uani 1 1 d . . . . .
H031 H 0.793758 0.685970 0.880185 0.068 Uiso 1 1 calc R U . . .
C029 C 0.89984(14) 0.54911(14) 0.79905(13) 0.0544(5) Uani 1 1 d . . . . .
H029 H 0.942222 0.555181 0.779477 0.065 Uiso 1 1 calc R U . . .
C030 C 0.87555(16) 0.63809(14) 0.83220(14) 0.0638(6) Uani 1 1 d . . . . .
H030 H 0.901772 0.705481 0.836245 0.077 Uiso 1 1 calc R U . . .
C1A C 0.8694(7) -0.1346(5) 0.6153(7) 0.0322(13) Uani 0.55(3) 1 d DG . P A 1
C2A C 0.8301(7) -0.2238(8) 0.6335(6) 0.0454(14) Uani 0.55(3) 1 d G . P A 1
H2A H 0.796624 -0.213919 0.663466 0.054 Uiso 0.55(3) 1 calc R U P A 1
C3A C 0.8409(7) -0.3277(5) 0.6068(7) 0.0524(15) Uani 0.55(3) 1 d G . P A 1
H3A H 0.814562 -0.387388 0.618911 0.063 Uiso 0.55(3) 1 calc R U P A 1
C4A C 0.8909(7) -0.3425(6) 0.5619(7) 0.0461(17) Uani 0.55(3) 1 d G . P A 1
H4A H 0.898115 -0.412048 0.544035 0.055 Uiso 0.55(3) 1 calc R U P A 1
C5A C 0.9302(7) -0.2534(9) 0.5437(6) 0.0453(15) Uani 0.55(3) 1 d G . P A 1
H5A H 0.963728 -0.263240 0.513712 0.054 Uiso 0.55(3) 1 calc R U P A 1
C6A C 0.9195(7) -0.1494(6) 0.5704(7) 0.0395(12) Uani 0.55(3) 1 d G . P A 1
H6A H 0.945790 -0.089770 0.558266 0.047 Uiso 0.55(3) 1 calc R U P A 1
C1B C 0.8817(9) -0.1371(6) 0.6278(8) 0.0326(15) Uani 0.45(3) 1 d DG . P A 2
C2B C 0.8465(9) -0.2360(8) 0.6361(7) 0.0386(15) Uani 0.45(3) 1 d G . P A 2
H2B H 0.814273 -0.239631 0.667943 0.046 Uiso 0.45(3) 1 calc R U P A 2
C3B C 0.8595(9) -0.3294(6) 0.5968(7) 0.0489(19) Uani 0.45(3) 1 d G . P A 2
H3B H 0.835885 -0.395599 0.602328 0.059 Uiso 0.45(3) 1 calc R U P A 2
C4B C 0.9076(9) -0.3240(10) 0.5492(7) 0.047(2) Uani 0.45(3) 1 d G . P A 2
H4B H 0.916298 -0.386551 0.522917 0.057 Uiso 0.45(3) 1 calc R U P A 2
C5B C 0.9429(8) -0.2252(13) 0.5410(7) 0.0511(18) Uani 0.45(3) 1 d G . P A 2
H5B H 0.975099 -0.221534 0.509121 0.061 Uiso 0.45(3) 1 calc R U P A 2
C6B C 0.9299(9) -0.1317(9) 0.5803(9) 0.0483(18) Uani 0.45(3) 1 d G . P A 2
H6B H 0.953489 -0.065564 0.574735 0.058 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 90.55(5) . . ?
N002 Fe01 N006 94.77(5) . . ?
N001 Fe01 N006 91.43(5) . . ?
N002 Fe01 N004 175.43(5) . . ?
N001 Fe01 N004 91.22(5) . . ?
N006 Fe01 N004 80.98(5) . . ?
N002 Fe01 N003 92.20(5) . . ?
N001 Fe01 N003 172.11(5) . . ?
N006 Fe01 N003 95.71(5) . . ?
N004 Fe01 N003 86.61(5) . . ?
N002 Fe01 N005 89.96(5) . . ?
N001 Fe01 N005 91.33(5) . . ?
N006 Fe01 N005 174.50(5) . . ?
N004 Fe01 N005 94.21(5) . . ?
N003 Fe01 N005 81.28(4) . . ?
C020 N005 C016 117.63(11) . . ?
C020 N005 Fe01 128.74(9) . . ?
C016 N005 Fe01 113.54(8) . . ?
C032 N006 C028 118.46(13) . . ?
C032 N006 Fe01 127.15(12) . . ?
C028 N006 Fe01 114.38(10) . . ?
C015 N003 C003 117.55(11) . . ?
C015 N003 Fe01 114.59(9) . . ?
C003 N003 Fe01 127.32(8) . . ?
C027 N004 C021 118.90(13) . . ?
C027 N004 Fe01 115.29(10) . . ?
C021 N004 Fe01 125.35(9) . . ?
C002 N002 Fe01 168.60(11) . . ?
C001 N001 Fe01 162.73(11) . . ?
N003 C015 C016 116.51(12) . . ?
N005 C016 C017 122.70(12) . . ?
N005 C016 C015 113.43(11) . . ?
C017 C016 C015 123.86(12) . . ?
C004 C003 C008 119.86(12) . . ?
C004 C003 N003 120.26(12) . . ?
C008 C003 N003 119.88(12) . . ?
C022 C021 C026 120.42(13) . . ?
C022 C021 N004 120.12(12) . . ?
C026 C021 N004 119.38(12) . . ?
C023 C024 C025 118.55(13) . . ?
C023 C024 C1B 125.0(5) . . ?
C025 C024 C1B 116.3(5) . . ?
C023 C024 C1A 118.5(4) . . ?
C025 C024 C1A 122.9(4) . . ?
C008 C007 C006 121.06(12) . . ?
C013 C012 C011 119.59(13) . . ?
C011 C010 C009 121.18(13) . . ?
C021 C022 C023 119.75(13) . . ?
C007 C008 C003 119.84(13) . . ?
C026 C025 C024 121.33(13) . . ?
N002 C002 S002 179.49(13) . . ?
C003 C004 C005 119.85(12) . . ?
N005 C020 C019 122.53(12) . . ?
C004 C005 C006 121.32(13) . . ?
C010 C009 C014 117.96(13) . . ?
C010 C009 C006 121.20(12) . . ?
C014 C009 C006 120.80(12) . . ?
C018 C017 C016 118.90(13) . . ?
C005 C006 C007 118.06(12) . . ?
C005 C006 C009 120.24(12) . . ?
C007 C006 C009 121.69(12) . . ?
C019 C018 C017 118.63(13) . . ?
N001 C001 S001 177.03(12) . . ?
C012 C011 C010 120.01(14) . . ?
C025 C026 C021 119.24(13) . . ?
N006 C028 C029 122.66(16) . . ?
N006 C028 C027 113.29(12) . . ?
C029 C028 C027 124.05(17) . . ?
C013 C014 C009 120.99(14) . . ?
C012 C013 C014 120.28(14) . . ?
C022 C023 C024 120.68(13) . . ?
N004 C027 C028 115.98(14) . . ?
C018 C019 C020 119.58(13) . . ?
N006 C032 C031 121.30(18) . . ?
C030 C031 C032 120.14(18) . . ?
C030 C029 C028 118.5(2) . . ?
C031 C030 C029 118.90(16) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 116.0(6) . . ?
C6A C1A C024 123.3(6) . . ?
C1A C2A C3A 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 125.5(7) . . ?
C6B C1B C024 114.2(7) . . ?
C3B C2B C1B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C3B C4B C5B 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 1.9296(13) . ?
Fe01 N001 1.9353(11) . ?
Fe01 N006 1.9435(11) . ?
Fe01 N004 1.9536(12) . ?
Fe01 N003 1.9566(11) . ?
Fe01 N005 1.9567(11) . ?
S002 C002 1.6245(15) . ?
S001 C001 1.6254(14) . ?
N005 C020 1.3306(16) . ?
N005 C016 1.3486(16) . ?
N006 C032 1.3331(19) . ?
N006 C028 1.346(2) . ?
N003 C015 1.2810(16) . ?
N003 C003 1.4232(16) . ?
N004 C027 1.2778(18) . ?
N004 C021 1.4208(17) . ?
N002 C002 1.153(2) . ?
N001 C001 1.1488(18) . ?
C015 C016 1.4390(17) . ?
C016 C017 1.3746(17) . ?
C003 C004 1.375(2) . ?
C003 C008 1.3815(18) . ?
C021 C022 1.3769(19) . ?
C021 C026 1.3812(18) . ?
C024 C023 1.383(2) . ?
C024 C025 1.386(2) . ?
C024 C1B 1.477(6) . ?
C024 C1A 1.486(5) . ?
C007 C008 1.3792(18) . ?
C007 C006 1.386(2) . ?
C012 C013 1.374(2) . ?
C012 C011 1.376(2) . ?
C010 C011 1.3810(19) . ?
C010 C009 1.3841(19) . ?
C022 C023 1.379(2) . ?
C025 C026 1.3721(19) . ?
C004 C005 1.3783(18) . ?
C020 C019 1.3748(18) . ?
C005 C006 1.3835(18) . ?
C009 C014 1.3860(19) . ?
C009 C006 1.4757(17) . ?
C017 C018 1.374(2) . ?
C018 C019 1.371(2) . ?
C028 C029 1.380(2) . ?
C028 C027 1.436(2) . ?
C014 C013 1.3792(19) . ?
C032 C031 1.381(2) . ?
C031 C030 1.369(3) . ?
C029 C030 1.373(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 . ?
