#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312175.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_2312175
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                 115.8511(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.25860(10)
_cell_length_b                   12.25300(10)
_cell_length_c                   16.9153(2)
_cell_measurement_reflns_used    19091
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.004
_cell_measurement_theta_min      1.893
_cell_volume                     3219.12(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.63582
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.938
_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            24007
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        22.426
_diffrn_reflns_theta_max         25.078
_diffrn_reflns_theta_min         1.894
_exptl_absorpt_coefficient_mu    0.467
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0007(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   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7494
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0313
_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)+(0.0504P)²+1.0611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0903
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7041
_reflns_number_total             7494
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_126K.cif
_cod_data_source_block           SC2_126K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_cell_volume        3219.11(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312175
_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 0.75533(2) 0.29026(2) 0.81344(2) 0.02344(7) Uani 1 1 d . . . . .
S002 S 0.54591(2) 0.33233(3) 0.91716(2) 0.03006(9) Uani 1 1 d . . . . .
S001 S 0.94764(2) 0.13790(3) 1.07808(2) 0.03417(9) Uani 1 1 d . . . . .
N005 N 0.71399(7) 0.13939(8) 0.79438(7) 0.0238(2) Uani 1 1 d . . . . .
N006 N 0.79916(8) 0.43815(9) 0.82297(7) 0.0301(2) Uani 1 1 d . . . . .
N003 N 0.66988(7) 0.30297(8) 0.69106(7) 0.0245(2) Uani 1 1 d . . . . .
N004 N 0.83997(7) 0.26618(9) 0.76751(7) 0.0263(2) Uani 1 1 d . . . . .
N002 N 0.67186(8) 0.32620(10) 0.85660(7) 0.0302(2) Uani 1 1 d . . . . .
N001 N 0.83971(7) 0.25629(9) 0.93144(7) 0.0283(2) Uani 1 1 d . . . . .
C015 C 0.63586(9) 0.21235(10) 0.65463(9) 0.0265(3) Uani 1 1 d . . . . .
H015 H 0.597944 0.208161 0.595320 0.032 Uiso 1 1 calc R U . . .
C016 C 0.65932(8) 0.11748(10) 0.71020(8) 0.0253(2) Uani 1 1 d . . . . .
C003 C 0.65012(8) 0.39725(10) 0.63657(8) 0.0257(2) Uani 1 1 d . . . . .
C021 C 0.85184(8) 0.16673(11) 0.73105(9) 0.0268(3) Uani 1 1 d . . . . .
C024 C 0.86544(8) -0.03056(11) 0.65814(9) 0.0294(3) Uani 1 1 d D . . . .
C007 C 0.60247(9) 0.58242(11) 0.60806(9) 0.0289(3) Uani 1 1 d . . . . .
H007 H 0.582807 0.645108 0.624506 0.035 Uiso 1 1 calc R U . . .
C012 C 0.57087(10) 0.86627(12) 0.37224(10) 0.0343(3) Uani 1 1 d . . . . .
H012 H 0.563090 0.928246 0.337860 0.041 Uiso 1 1 calc R U . . .
C010 C 0.56187(9) 0.67297(11) 0.38485(9) 0.0296(3) Uani 1 1 d . . . . .
H010 H 0.547508 0.604831 0.358150 0.035 Uiso 1 1 calc R U . . .
C022 C 0.83310(9) 0.16094(11) 0.64318(9) 0.0307(3) Uani 1 1 d . . . . .
H022 H 0.815502 0.223075 0.608221 0.037 Uiso 1 1 calc R U . . .
C008 C 0.62211(9) 0.49125(11) 0.66127(9) 0.0281(3) Uani 1 1 d . . . . .
H008 H 0.616512 0.493084 0.713505 0.034 Uiso 1 1 calc R U . . .
C025 C 0.88376(9) -0.02291(11) 0.74632(9) 0.0303(3) Uani 1 1 d . . . . .
H025 H 0.900237 -0.085205 0.781172 0.036 Uiso 1 1 calc R U . . .
C002 C 0.61985(9) 0.32883(10) 0.88206(8) 0.0265(3) Uani 1 1 d . . . . .
C004 C 0.65812(9) 0.39488(10) 0.55924(9) 0.0286(3) Uani 1 1 d . . . . .
H004 H 0.676500 0.331529 0.542270 0.034 Uiso 1 1 calc R U . . .
C020 C 0.73629(9) 0.05730(10) 0.85161(9) 0.0279(3) Uani 1 1 d . . . . .
H020 H 0.772426 0.071582 0.910285 0.033 Uiso 1 1 calc R U . . .
C005 C 0.63884(9) 0.48668(11) 0.50679(9) 0.0296(3) Uani 1 1 d . . . . .
H005 H 0.644285 0.484348 0.454483 0.036 Uiso 1 1 calc R U . . .
C009 C 0.59504(9) 0.68058(11) 0.47534(9) 0.0268(3) Uani 1 1 d . . . . .
C017 C 0.62840(9) 0.01438(11) 0.68162(9) 0.0308(3) Uani 1 1 d . . . . .
H017 H 0.590952 0.001982 0.623006 0.037 Uiso 1 1 calc R U . . .
C006 C 0.61156(9) 0.58217(10) 0.53057(9) 0.0270(3) Uani 1 1 d . . . . .
C018 C 0.65372(10) -0.07021(11) 0.74111(10) 0.0329(3) Uani 1 1 d . . . . .
H018 H 0.634536 -0.140972 0.723330 0.039 Uiso 1 1 calc R U . . .
C001 C 0.88516(9) 0.20963(10) 0.99335(9) 0.0263(3) Uani 1 1 d . . . . .
C011 C 0.54971(10) 0.76498(12) 0.33347(10) 0.0327(3) Uani 1 1 d . . . . .
H011 H 0.527250 0.758446 0.272734 0.039 Uiso 1 1 calc R U . . .
C026 C 0.87808(9) 0.07469(11) 0.78321(9) 0.0286(3) Uani 1 1 d . . . . .
H026 H 0.891750 0.078813 0.842739 0.034 Uiso 1 1 calc R U . . .
C028 C 0.86094(10) 0.45032(12) 0.79531(10) 0.0353(3) Uani 1 1 d . . . . .
C014 C 0.61542(10) 0.78347(11) 0.51318(10) 0.0319(3) Uani 1 1 d . . . . .
H014 H 0.637365 0.790544 0.573844 0.038 Uiso 1 1 calc R U . . .
C013 C 0.60358(10) 0.87540(11) 0.46210(10) 0.0357(3) Uani 1 1 d . . . . .
H013 H 0.617753 0.943737 0.488469 0.043 Uiso 1 1 calc R U . . .
C023 C 0.84053(10) 0.06278(12) 0.60729(9) 0.0324(3) Uani 1 1 d . . . . .
H023 H 0.828652 0.059305 0.548173 0.039 Uiso 1 1 calc R U . . .
C027 C 0.88026(10) 0.35119(12) 0.76220(10) 0.0333(3) Uani 1 1 d . . . . .
H027 H 0.919665 0.349044 0.738366 0.040 Uiso 1 1 calc R U . . .
C019 C 0.70795(9) -0.04784(11) 0.82733(9) 0.0306(3) Uani 1 1 d . . . . .
H019 H 0.725381 -0.103371 0.868967 0.037 Uiso 1 1 calc R U . . .
C032 C 0.77579(11) 0.52516(12) 0.85481(10) 0.0385(3) Uani 1 1 d . . . . .
H032 H 0.733617 0.517724 0.874706 0.046 Uiso 1 1 calc R U . . .
C031 C 0.81298(14) 0.62610(13) 0.85884(12) 0.0514(5) Uani 1 1 d . . . . .
H031 H 0.794555 0.686141 0.879707 0.062 Uiso 1 1 calc R U . . .
C029 C 0.90135(13) 0.54889(14) 0.79932(12) 0.0490(4) Uani 1 1 d . . . . .
H029 H 0.944180 0.554826 0.780193 0.059 Uiso 1 1 calc R U . . .
C030 C 0.87672(15) 0.63798(14) 0.83227(14) 0.0568(5) Uani 1 1 d . . . . .
H030 H 0.903066 0.705327 0.836399 0.068 Uiso 1 1 calc R U . . .
C1A C 0.8690(7) -0.1359(5) 0.6166(7) 0.0309(13) Uani 0.56(3) 1 d DG . P A 1
C2A C 0.8296(7) -0.2251(7) 0.6346(6) 0.0428(15) Uani 0.56(3) 1 d G . P A 1
H2A H 0.796217 -0.215442 0.664806 0.051 Uiso 0.56(3) 1 calc R U P A 1
C3A C 0.8401(7) -0.3288(5) 0.6074(7) 0.0474(14) Uani 0.56(3) 1 d G . P A 1
H3A H 0.813743 -0.388557 0.619433 0.057 Uiso 0.56(3) 1 calc R U P A 1
C4A C 0.8900(7) -0.3433(6) 0.5622(7) 0.0417(16) Uani 0.56(3) 1 d G . P A 1
H4A H 0.897068 -0.412709 0.544024 0.050 Uiso 0.56(3) 1 calc R U P A 1
C5A C 0.9295(7) -0.2541(9) 0.5442(6) 0.0402(15) Uani 0.56(3) 1 d G . P A 1
H5A H 0.962866 -0.263747 0.513987 0.048 Uiso 0.56(3) 1 calc R U P A 1
C6A C 0.9190(7) -0.1503(7) 0.5714(7) 0.0353(11) Uani 0.56(3) 1 d G . P A 1
H6A H 0.945341 -0.090631 0.559359 0.042 Uiso 0.56(3) 1 calc R U P A 1
C1B C 0.8808(9) -0.1369(6) 0.6264(9) 0.0299(14) Uani 0.44(3) 1 d DG . P A 2
C2B C 0.8456(9) -0.2352(8) 0.6360(7) 0.0334(15) Uani 0.44(3) 1 d G . P A 2
H2B H 0.813728 -0.237805 0.668293 0.040 Uiso 0.44(3) 1 calc R U P A 2
C3B C 0.8581(9) -0.3295(6) 0.5974(7) 0.0429(19) Uani 0.44(3) 1 d G . P A 2
H3B H 0.834600 -0.395252 0.603847 0.051 Uiso 0.44(3) 1 calc R U P A 2
C4B C 0.9058(9) -0.3255(9) 0.5491(7) 0.0417(19) Uani 0.44(3) 1 d G . P A 2
H4B H 0.914214 -0.388661 0.523315 0.050 Uiso 0.44(3) 1 calc R U P A 2
C5B C 0.9410(8) -0.2273(13) 0.5395(7) 0.0469(17) Uani 0.44(3) 1 d G . P A 2
H5B H 0.972956 -0.224624 0.507228 0.056 Uiso 0.44(3) 1 calc R U P A 2
C6B C 0.9285(9) -0.1329(9) 0.5781(9) 0.0454(19) Uani 0.44(3) 1 d G . P A 2
H6B H 0.952085 -0.067175 0.571673 0.054 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
N002 Fe01 N001 90.51(5) . . ?
N002 Fe01 N006 94.80(5) . . ?
N001 Fe01 N006 91.40(5) . . ?
N002 Fe01 N004 175.43(5) . . ?
N001 Fe01 N004 91.20(5) . . ?
N006 Fe01 N004 80.92(5) . . ?
N002 Fe01 N003 92.26(5) . . ?
N001 Fe01 N003 172.09(5) . . ?
N006 Fe01 N003 95.75(5) . . ?
N004 Fe01 N003 86.60(5) . . ?
N002 Fe01 N005 89.95(5) . . ?
N001 Fe01 N005 91.32(5) . . ?
N006 Fe01 N005 174.51(5) . . ?
N004 Fe01 N005 94.25(5) . . ?
N003 Fe01 N005 81.28(4) . . ?
C020 N005 C016 117.70(11) . . ?
C020 N005 Fe01 128.68(9) . . ?
C016 N005 Fe01 113.51(8) . . ?
C032 N006 C028 118.46(13) . . ?
C032 N006 Fe01 127.13(12) . . ?
C028 N006 Fe01 114.40(9) . . ?
C015 N003 C003 117.50(11) . . ?
C015 N003 Fe01 114.59(9) . . ?
C003 N003 Fe01 127.40(8) . . ?
C027 N004 C021 118.88(12) . . ?
C027 N004 Fe01 115.43(10) . . ?
C021 N004 Fe01 125.24(9) . . ?
C002 N002 Fe01 168.37(11) . . ?
C001 N001 Fe01 162.58(11) . . ?
N003 C015 C016 116.55(12) . . ?
N005 C016 C017 122.68(12) . . ?
N005 C016 C015 113.42(11) . . ?
C017 C016 C015 123.90(12) . . ?
C004 C003 C008 119.92(12) . . ?
C004 C003 N003 120.27(12) . . ?
C008 C003 N003 119.81(12) . . ?
C022 C021 C026 120.29(13) . . ?
C022 C021 N004 120.13(12) . . ?
C026 C021 N004 119.49(12) . . ?
C023 C024 C025 118.48(13) . . ?
C023 C024 C1B 124.0(5) . . ?
C025 C024 C1B 117.3(5) . . ?
C023 C024 C1A 119.4(4) . . ?
C025 C024 C1A 122.1(4) . . ?
C008 C007 C006 121.18(12) . . ?
C013 C012 C011 119.70(13) . . ?
C011 C010 C009 121.10(13) . . ?
C021 C022 C023 119.79(13) . . ?
C007 C008 C003 119.72(13) . . ?
C026 C025 C024 121.35(13) . . ?
N002 C002 S002 179.54(13) . . ?
C003 C004 C005 119.90(12) . . ?
N005 C020 C019 122.55(12) . . ?
C004 C005 C006 121.26(13) . . ?
C010 C009 C014 118.08(13) . . ?
C010 C009 C006 121.20(12) . . ?
C014 C009 C006 120.68(12) . . ?
C016 C017 C018 118.96(12) . . ?
C005 C006 C007 118.00(12) . . ?
C005 C006 C009 120.20(12) . . ?
C007 C006 C009 121.79(12) . . ?
C019 C018 C017 118.55(12) . . ?
N001 C001 S001 177.07(12) . . ?
C012 C011 C010 119.98(14) . . ?
C025 C026 C021 119.32(12) . . ?
N006 C028 C029 122.62(15) . . ?
N006 C028 C027 113.29(12) . . ?
C029 C028 C027 124.09(16) . . ?
C013 C014 C009 120.94(14) . . ?
C012 C013 C014 120.20(13) . . ?
C022 C023 C024 120.75(13) . . ?
N004 C027 C028 115.86(14) . . ?
C018 C019 C020 119.52(12) . . ?
N006 C032 C031 121.31(18) . . ?
C030 C031 C032 120.20(17) . . ?
C030 C029 C028 118.39(18) . . ?
C031 C030 C029 119.00(16) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 117.1(6) . . ?
C6A C1A C024 122.4(5) . . ?
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 124.4(7) . . ?
C6B C1B C024 115.4(7) . . ?
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 N002 1.9287(13) . ?
Fe01 N001 1.9348(11) . ?
Fe01 N006 1.9431(11) . ?
Fe01 N004 1.9528(12) . ?
Fe01 N003 1.9550(11) . ?
Fe01 N005 1.9570(11) . ?
S002 C002 1.6259(15) . ?
S001 C001 1.6253(14) . ?
N005 C020 1.3312(16) . ?
N005 C016 1.3485(16) . ?
N006 C032 1.3338(19) . ?
N006 C028 1.346(2) . ?
N003 C015 1.2814(16) . ?
N003 C003 1.4235(15) . ?
N004 C027 1.2772(18) . ?
N004 C021 1.4204(17) . ?
N002 C002 1.153(2) . ?
N001 C001 1.1500(18) . ?
C015 C016 1.4375(17) . ?
C016 C017 1.3746(17) . ?
C003 C004 1.3743(19) . ?
C003 C008 1.3824(18) . ?
C021 C022 1.3782(19) . ?
C021 C026 1.3810(18) . ?
C024 C023 1.382(2) . ?
C024 C025 1.386(2) . ?
C024 C1B 1.477(6) . ?
C024 C1A 1.484(5) . ?
C007 C008 1.3808(18) . ?
C007 C006 1.3863(19) . ?
C012 C013 1.376(2) . ?
C012 C011 1.377(2) . ?
C010 C011 1.3824(19) . ?
C010 C009 1.3840(19) . ?
C022 C023 1.378(2) . ?
C025 C026 1.3720(19) . ?
C004 C005 1.3804(18) . ?
C020 C019 1.3756(18) . ?
C005 C006 1.3849(18) . ?
C009 C014 1.3880(18) . ?
C009 C006 1.4751(17) . ?
C017 C018 1.3764(19) . ?
C018 C019 1.374(2) . ?
C028 C029 1.381(2) . ?
C028 C027 1.436(2) . ?
C014 C013 1.3796(19) . ?
C032 C031 1.381(2) . ?
C031 C030 1.365(3) . ?
C029 C030 1.375(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 . ?
