#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312173.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_2312173
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                 115.7562(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3439(2)
_cell_length_b                   12.31910(10)
_cell_length_c                   16.9920(2)
_cell_measurement_reflns_used    14282
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.85
_cell_measurement_theta_min      1.876
_cell_volume                     3269.84(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  0.0385
_diffrn_reflns_av_unetI/netI     0.0374
_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            24490
_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         25.077
_diffrn_reflns_theta_min         1.883
_exptl_absorpt_coefficient_mu    0.460
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0060(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   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7618
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0410
_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)+(0.0581P)²+1.0890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1190
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6840
_reflns_number_total             7618
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_201K.cif
_cod_data_source_block           SC2_201K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312173
_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 0.75569(2) 0.29235(2) 0.81608(2) 0.04119(10) Uani 1 1 d . . . . .
S002 S 0.54648(3) 0.33462(4) 0.91805(3) 0.05030(13) Uani 1 1 d . . . . .
S001 S 0.94824(4) 0.13213(5) 1.07575(4) 0.06025(15) Uani 1 1 d . . . . .
N005 N 0.71309(9) 0.13970(11) 0.79411(9) 0.0371(3) Uani 1 1 d . . . . .
N006 N 0.80070(12) 0.44044(14) 0.82294(10) 0.0552(4) Uani 1 1 d . . . . .
N003 N 0.66929(9) 0.30452(11) 0.69074(9) 0.0388(3) Uani 1 1 d . . . . .
N004 N 0.84110(10) 0.26767(12) 0.76693(9) 0.0415(3) Uani 1 1 d . . . . .
N002 N 0.67191(12) 0.32946(18) 0.85818(12) 0.0617(5) Uani 1 1 d . . . . .
N001 N 0.84069(11) 0.25469(13) 0.93405(10) 0.0482(3) Uani 1 1 d . . . . .
C015 C 0.63661(12) 0.21398(13) 0.65519(11) 0.0419(4) Uani 1 1 d . . . . .
H015 H 0.599348 0.209461 0.596102 0.050 Uiso 1 1 calc R U . . .
C016 C 0.65979(11) 0.11927(13) 0.71025(11) 0.0398(3) Uani 1 1 d . . . . .
C003 C 0.64978(11) 0.39763(13) 0.63601(10) 0.0398(3) Uani 1 1 d . . . . .
C021 C 0.85271(11) 0.16888(14) 0.73031(11) 0.0414(3) Uani 1 1 d . . . . .
C024 C 0.86618(11) -0.02677(15) 0.65751(12) 0.0455(4) Uani 1 1 d D . . . .
C007 C 0.60339(12) 0.58175(14) 0.60749(12) 0.0459(4) Uani 1 1 d . . . . .
H007 H 0.584244 0.644414 0.623932 0.055 Uiso 1 1 calc R U . . .
C012 C 0.57078(15) 0.86190(17) 0.37116(15) 0.0572(5) Uani 1 1 d . . . . .
H012 H 0.562947 0.923207 0.336575 0.069 Uiso 1 1 calc R U . . .
C010 C 0.56148(12) 0.67035(16) 0.38486(13) 0.0481(4) Uani 1 1 d . . . . .
H010 H 0.546735 0.602449 0.358602 0.058 Uiso 1 1 calc R U . . .
C022 C 0.83433(13) 0.16336(16) 0.64300(12) 0.0485(4) Uani 1 1 d . . . . .
H022 H 0.817076 0.225309 0.608382 0.058 Uiso 1 1 calc R U . . .
C008 C 0.62288(12) 0.49169(14) 0.66066(12) 0.0446(4) Uani 1 1 d . . . . .
H008 H 0.617942 0.494217 0.712979 0.054 Uiso 1 1 calc R U . . .
C025 C 0.88396(12) -0.01954(15) 0.74499(12) 0.0461(4) Uani 1 1 d . . . . .
H025 H 0.900165 -0.081621 0.779521 0.055 Uiso 1 1 calc R U . . .
C002 C 0.62010(13) 0.33291(15) 0.88367(11) 0.0467(4) Uani 1 1 d . . . . .
C004 C 0.65720(13) 0.39481(14) 0.55888(12) 0.0456(4) Uani 1 1 d . . . . .
H004 H 0.675025 0.331493 0.541899 0.055 Uiso 1 1 calc R U . . .
C020 C 0.73485(12) 0.05692(14) 0.84984(11) 0.0435(4) Uani 1 1 d . . . . .
H020 H 0.770648 0.070066 0.908398 0.052 Uiso 1 1 calc R U . . .
C005 C 0.63832(13) 0.48537(14) 0.50675(12) 0.0470(4) Uani 1 1 d . . . . .
H005 H 0.643524 0.482497 0.454576 0.056 Uiso 1 1 calc R U . . .
C009 C 0.59500(12) 0.67858(14) 0.47466(12) 0.0433(4) Uani 1 1 d . . . . .
C017 C 0.62898(13) 0.01708(15) 0.68056(12) 0.0500(4) Uani 1 1 d . . . . .
H017 H 0.592186 0.005496 0.622036 0.060 Uiso 1 1 calc R U . . .
C006 C 0.61170(11) 0.58094(14) 0.53023(11) 0.0426(4) Uani 1 1 d . . . . .
C018 C 0.65358(14) -0.06765(15) 0.73901(14) 0.0545(5) Uani 1 1 d . . . . .
H018 H 0.634381 -0.137786 0.720598 0.065 Uiso 1 1 calc R U . . .
C001 C 0.88590(12) 0.20613(14) 0.99403(12) 0.0442(4) Uani 1 1 d . . . . .
C011 C 0.54950(14) 0.76150(18) 0.33332(13) 0.0541(5) Uani 1 1 d . . . . .
H011 H 0.526966 0.754571 0.272917 0.065 Uiso 1 1 calc R U . . .
C026 C 0.87817(11) 0.07740(15) 0.78182(11) 0.0443(4) Uani 1 1 d . . . . .
H026 H 0.891306 0.081266 0.840952 0.053 Uiso 1 1 calc R U . . .
C028 C 0.86086(15) 0.45212(16) 0.79308(14) 0.0586(5) Uani 1 1 d . . . . .
C014 C 0.61564(14) 0.78091(15) 0.51163(14) 0.0528(4) Uani 1 1 d . . . . .
H014 H 0.637863 0.788427 0.571972 0.063 Uiso 1 1 calc R U . . .
C013 C 0.60374(16) 0.87183(16) 0.46036(15) 0.0599(5) Uani 1 1 d . . . . .
H013 H 0.618048 0.939992 0.486201 0.072 Uiso 1 1 calc R U . . .
C023 C 0.84153(13) 0.06617(16) 0.60715(12) 0.0509(4) Uani 1 1 d . . . . .
H023 H 0.829664 0.062899 0.548306 0.061 Uiso 1 1 calc R U . . .
C027 C 0.87946(14) 0.35237(16) 0.75990(13) 0.0523(4) Uani 1 1 d . . . . .
H027 H 0.917515 0.350294 0.734722 0.063 Uiso 1 1 calc R U . . .
C019 C 0.70669(13) -0.04699(15) 0.82454(13) 0.0492(4) Uani 1 1 d . . . . .
H019 H 0.723644 -0.102937 0.865336 0.059 Uiso 1 1 calc R U . . .
C032 C 0.77818(19) 0.5272(2) 0.85526(15) 0.0740(7) Uani 1 1 d . . . . .
H032 H 0.737104 0.519891 0.876299 0.089 Uiso 1 1 calc R U . . .
C031 C 0.8138(3) 0.6253(2) 0.8580(2) 0.0987(11) Uani 1 1 d . . . . .
H031 H 0.795861 0.684778 0.879441 0.118 Uiso 1 1 calc R U . . .
C029 C 0.9008(2) 0.5488(2) 0.7951(2) 0.0878(9) Uani 1 1 d . . . . .
H029 H 0.942341 0.554680 0.774458 0.105 Uiso 1 1 calc R U . . .
C030 C 0.8762(3) 0.6382(2) 0.8295(2) 0.1102(14) Uani 1 1 d . . . . .
H030 H 0.901775 0.705598 0.833099 0.132 Uiso 1 1 calc R U . . .
C1A C 0.8722(8) -0.1323(5) 0.6173(8) 0.0503(18) Uani 0.55(3) 1 d DG . P A 1
C2A C 0.8293(8) -0.2196(8) 0.6321(7) 0.072(2) Uani 0.55(3) 1 d G . P A 1
H2A H 0.795116 -0.208992 0.661016 0.086 Uiso 0.55(3) 1 calc R U P A 1
C3A C 0.8377(9) -0.3228(5) 0.6035(7) 0.080(2) Uani 0.55(3) 1 d G . P A 1
H3A H 0.809004 -0.381194 0.613396 0.096 Uiso 0.55(3) 1 calc R U P A 1
C4A C 0.8888(8) -0.3387(7) 0.5603(7) 0.071(2) Uani 0.55(3) 1 d G . P A 1
H4A H 0.894361 -0.407706 0.541188 0.085 Uiso 0.55(3) 1 calc R U P A 1
C5A C 0.9316(7) -0.2514(11) 0.5455(7) 0.067(2) Uani 0.55(3) 1 d G . P A 1
H5A H 0.965830 -0.262016 0.516599 0.081 Uiso 0.55(3) 1 calc R U P A 1
C6A C 0.9233(8) -0.1482(9) 0.5741(8) 0.0601(16) Uani 0.55(3) 1 d G . P A 1
H6A H 0.951943 -0.089813 0.564218 0.072 Uiso 0.55(3) 1 calc R U P A 1
C1B C 0.8792(10) -0.1304(7) 0.6235(10) 0.056(2) Uani 0.45(3) 1 d DG . P A 2
C2B C 0.8476(10) -0.2302(9) 0.6341(7) 0.063(2) Uani 0.45(3) 1 d G . P A 2
H2B H 0.815910 -0.234981 0.666259 0.076 Uiso 0.45(3) 1 calc R U P A 2
C3B C 0.8634(12) -0.3229(7) 0.5968(7) 0.075(3) Uani 0.45(3) 1 d G . P A 2
H3B H 0.842222 -0.389643 0.603879 0.091 Uiso 0.45(3) 1 calc R U P A 2
C4B C 0.9108(11) -0.3157(11) 0.5487(7) 0.071(3) Uani 0.45(3) 1 d G . P A 2
H4B H 0.921316 -0.377695 0.523722 0.085 Uiso 0.45(3) 1 calc R U P A 2
C5B C 0.9424(9) -0.2159(16) 0.5381(9) 0.072(3) Uani 0.45(3) 1 d G . P A 2
H5B H 0.974097 -0.211083 0.505945 0.086 Uiso 0.45(3) 1 calc R U P A 2
C6B C 0.9266(10) -0.1232(11) 0.5755(11) 0.071(2) Uani 0.45(3) 1 d G . P A 2
H6B H 0.947785 -0.056419 0.568324 0.085 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 91.70(7) . . ?
N002 Fe01 N006 95.83(9) . . ?
N001 Fe01 N006 93.22(7) . . ?
N002 Fe01 N005 90.88(8) . . ?
N001 Fe01 N005 91.21(6) . . ?
N006 Fe01 N005 171.85(7) . . ?
N002 Fe01 N003 92.32(7) . . ?
N001 Fe01 N003 170.41(6) . . ?
N006 Fe01 N003 95.03(6) . . ?
N005 Fe01 N003 80.03(6) . . ?
N002 Fe01 N004 174.59(7) . . ?
N001 Fe01 N004 91.52(6) . . ?
N006 Fe01 N004 79.65(7) . . ?
N005 Fe01 N004 93.41(6) . . ?
N003 Fe01 N004 85.17(6) . . ?
C020 N005 C016 117.60(14) . . ?
C020 N005 Fe01 128.46(12) . . ?
C016 N005 Fe01 113.79(11) . . ?
C032 N006 C028 118.7(2) . . ?
C032 N006 Fe01 126.0(2) . . ?
C028 N006 Fe01 115.31(13) . . ?
C015 N003 C003 117.67(14) . . ?
C015 N003 Fe01 114.18(11) . . ?
C003 N003 Fe01 127.58(11) . . ?
C027 N004 C021 118.86(17) . . ?
C027 N004 Fe01 115.10(14) . . ?
C021 N004 Fe01 125.49(12) . . ?
C002 N002 Fe01 168.4(2) . . ?
C001 N001 Fe01 162.19(15) . . ?
N003 C015 C016 117.33(15) . . ?
N005 C016 C017 122.65(16) . . ?
N005 C016 C015 114.01(14) . . ?
C017 C016 C015 123.33(16) . . ?
C004 C003 C008 119.71(16) . . ?
C004 C003 N003 120.66(15) . . ?
C008 C003 N003 119.63(15) . . ?
C026 C021 C022 120.31(17) . . ?
C026 C021 N004 119.35(15) . . ?
C022 C021 N004 120.25(16) . . ?
C023 C024 C025 118.47(17) . . ?
C023 C024 C1B 122.6(6) . . ?
C025 C024 C1B 118.8(6) . . ?
C023 C024 C1A 120.2(5) . . ?
C025 C024 C1A 121.3(5) . . ?
C008 C007 C006 121.36(16) . . ?
C011 C012 C013 119.80(19) . . ?
C009 C010 C011 121.03(19) . . ?
C023 C022 C021 119.85(17) . . ?
C007 C008 C003 119.75(16) . . ?
C026 C025 C024 121.32(17) . . ?
N002 C002 S002 178.4(2) . . ?
C003 C004 C005 120.05(16) . . ?
N005 C020 C019 122.72(17) . . ?
C004 C005 C006 121.39(17) . . ?
C010 C009 C014 118.04(17) . . ?
C010 C009 C006 121.19(17) . . ?
C014 C009 C006 120.72(17) . . ?
C018 C017 C016 118.74(17) . . ?
C007 C006 C005 117.73(16) . . ?
C007 C006 C009 121.92(16) . . ?
C005 C006 C009 120.34(16) . . ?
C019 C018 C017 118.81(17) . . ?
N001 C001 S001 177.14(17) . . ?
C012 C011 C010 120.04(19) . . ?
C025 C026 C021 119.30(16) . . ?
N006 C028 C029 123.2(2) . . ?
N006 C028 C027 113.29(18) . . ?
C029 C028 C027 123.5(3) . . ?
C013 C014 C009 121.0(2) . . ?
C012 C013 C014 120.1(2) . . ?
C022 C023 C024 120.74(17) . . ?
N004 C027 C028 116.5(2) . . ?
C018 C019 C020 119.45(17) . . ?
N006 C032 C031 121.4(3) . . ?
C032 C031 C030 120.7(3) . . ?
C028 C029 C030 116.8(3) . . ?
C031 C030 C029 119.1(3) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 116.3(6) . . ?
C6A C1A C024 123.5(6) . . ?
C1A C2A C3A 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 1.933(2) . ?
Fe01 N001 1.9593(16) . ?
Fe01 N006 1.9678(19) . ?
Fe01 N005 1.9954(13) . ?
Fe01 N003 2.0075(14) . ?
Fe01 N004 2.0148(16) . ?
S002 C002 1.619(2) . ?
S001 C001 1.6197(19) . ?
N005 C020 1.330(2) . ?
N005 C016 1.343(2) . ?
N006 C032 1.336(3) . ?
N006 C028 1.352(3) . ?
N003 C015 1.278(2) . ?
N003 C003 1.422(2) . ?
N004 C027 1.271(2) . ?
N004 C021 1.420(2) . ?
N002 C002 1.155(3) . ?
N001 C001 1.148(2) . ?
C015 C016 1.439(2) . ?
C016 C017 1.375(2) . ?
C003 C004 1.372(2) . ?
C003 C008 1.380(2) . ?
C021 C026 1.377(2) . ?
C021 C022 1.377(2) . ?
C024 C023 1.381(3) . ?
C024 C025 1.384(3) . ?
C024 C1B 1.459(7) . ?
C024 C1A 1.493(5) . ?
C007 C008 1.377(2) . ?
C007 C006 1.382(3) . ?
C012 C011 1.369(3) . ?
C012 C013 1.373(3) . ?
C010 C009 1.380(3) . ?
C010 C011 1.383(3) . ?
C022 C023 1.373(3) . ?
C025 C026 1.372(3) . ?
C004 C005 1.373(2) . ?
C020 C019 1.371(2) . ?
C005 C006 1.385(2) . ?
C009 C014 1.384(3) . ?
C009 C006 1.478(2) . ?
C017 C018 1.375(3) . ?
C018 C019 1.364(3) . ?
C028 C029 1.372(3) . ?
C028 C027 1.446(3) . ?
C014 C013 1.378(3) . ?
C032 C031 1.347(5) . ?
C031 C030 1.375(6) . ?
C029 C030 1.398(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 . ?
