#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312191.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_2312191
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                 115.7833(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2730(2)
_cell_length_b                   12.47000(10)
_cell_length_c                   17.2369(2)
_cell_measurement_reflns_used    11209
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.2310
_cell_measurement_theta_min      1.86
_cell_volume                     3343.11(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  0.0304
_diffrn_reflns_av_unetI/netI     0.0307
_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            25102
_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         1.873
_exptl_absorpt_coefficient_mu    0.450
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0083(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   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7798
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0374
_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)+(0.0579P)²+0.5923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1126
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6754
_reflns_number_total             7798
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_246K.cif
_cod_data_source_block           SC2_246K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312191
_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 0.75881(2) 0.30369(2) 0.82496(2) 0.05125(9) Uani 1 1 d . . . . .
S002 S 0.54528(3) 0.34241(4) 0.92182(3) 0.06861(14) Uani 1 1 d . . . . .
S001 S 0.95205(4) 0.11540(4) 1.07029(3) 0.07546(15) Uani 1 1 d . . . . .
N005 N 0.71081(9) 0.14300(10) 0.79371(8) 0.0500(3) Uani 1 1 d . . . . .
N006 N 0.81105(11) 0.45677(12) 0.82149(9) 0.0654(4) Uani 1 1 d . . . . .
N003 N 0.66772(9) 0.31063(10) 0.68795(8) 0.0501(3) Uani 1 1 d . . . . .
N004 N 0.84825(9) 0.27514(10) 0.76624(8) 0.0501(3) Uani 1 1 d . . . . .
N002 N 0.67152(13) 0.36091(17) 0.86607(12) 0.0791(5) Uani 1 1 d . . . . .
N001 N 0.84764(11) 0.25472(13) 0.94412(9) 0.0649(4) Uani 1 1 d . . . . .
C015 C 0.63946(11) 0.21938(13) 0.65526(10) 0.0544(4) Uani 1 1 d . . . . .
H015 H 0.604654 0.212919 0.596467 0.065 Uiso 1 1 calc R U . . .
C016 C 0.66173(10) 0.12544(13) 0.71003(10) 0.0517(3) Uani 1 1 d . . . . .
C003 C 0.64821(10) 0.40016(12) 0.63197(10) 0.0506(3) Uani 1 1 d . . . . .
C021 C 0.85776(10) 0.17768(13) 0.72922(10) 0.0500(3) Uani 1 1 d . . . . .
C024 C 0.86629(11) -0.01659(14) 0.65573(11) 0.0565(4) Uani 1 1 d D . . . .
C007 C 0.60381(12) 0.58308(14) 0.60238(11) 0.0593(4) Uani 1 1 d . . . . .
H007 H 0.586107 0.646216 0.618538 0.071 Uiso 1 1 calc R U . . .
C012 C 0.56871(15) 0.85325(18) 0.36485(15) 0.0778(6) Uani 1 1 d . . . . .
H012 H 0.561459 0.912987 0.330059 0.093 Uiso 1 1 calc R U . . .
C010 C 0.55980(12) 0.66449(16) 0.38071(12) 0.0624(4) Uani 1 1 d . . . . .
H010 H 0.545463 0.596918 0.355645 0.075 Uiso 1 1 calc R U . . .
C022 C 0.83954(12) 0.17212(14) 0.64297(11) 0.0578(4) Uani 1 1 d . . . . .
H022 H 0.823987 0.233738 0.609222 0.069 Uiso 1 1 calc R U . . .
C008 C 0.62362(12) 0.49525(14) 0.65586(11) 0.0579(4) Uani 1 1 d . . . . .
H008 H 0.620435 0.499888 0.708244 0.070 Uiso 1 1 calc R U . . .
C025 C 0.88379(11) -0.00960(14) 0.74186(10) 0.0560(4) Uani 1 1 d . . . . .
H025 H 0.898573 -0.071280 0.775543 0.067 Uiso 1 1 calc R U . . .
C002 C 0.61906(12) 0.35247(14) 0.88934(11) 0.0585(4) Uani 1 1 d . . . . .
C004 C 0.65354(12) 0.39479(13) 0.55510(11) 0.0574(4) Uani 1 1 d . . . . .
H004 H 0.669930 0.331066 0.538431 0.069 Uiso 1 1 calc R U . . .
C020 C 0.73109(11) 0.05964(13) 0.84664(11) 0.0574(4) Uani 1 1 d . . . . .
H020 H 0.764372 0.071266 0.905170 0.069 Uiso 1 1 calc R U . . .
C005 C 0.63479(12) 0.48298(14) 0.50266(11) 0.0593(4) Uani 1 1 d . . . . .
H005 H 0.638946 0.478175 0.450761 0.071 Uiso 1 1 calc R U . . .
C009 C 0.59305(11) 0.67428(13) 0.46891(12) 0.0564(4) Uani 1 1 d . . . . .
C017 C 0.63352(13) 0.02506(15) 0.67801(12) 0.0669(5) Uani 1 1 d . . . . .
H017 H 0.599401 0.015034 0.619428 0.080 Uiso 1 1 calc R U . . .
C006 C 0.60980(11) 0.57906(13) 0.52505(11) 0.0540(3) Uani 1 1 d . . . . .
C018 C 0.65631(14) -0.06063(15) 0.73361(14) 0.0725(5) Uani 1 1 d . . . . .
H018 H 0.638560 -0.129658 0.713197 0.087 Uiso 1 1 calc R U . . .
C001 C 0.89168(12) 0.19772(13) 0.99755(11) 0.0554(4) Uani 1 1 d . . . . .
C011 C 0.54742(13) 0.75346(18) 0.32886(14) 0.0709(5) Uani 1 1 d . . . . .
H011 H 0.524549 0.745471 0.269378 0.085 Uiso 1 1 calc R U . . .
C026 C 0.87975(10) 0.08661(13) 0.77856(10) 0.0522(3) Uani 1 1 d . . . . .
H026 H 0.891872 0.089966 0.836619 0.063 Uiso 1 1 calc R U . . .
C028 C 0.86705(13) 0.46062(15) 0.78687(12) 0.0662(5) Uani 1 1 d . . . . .
C014 C 0.61262(15) 0.77626(15) 0.50335(14) 0.0716(5) Uani 1 1 d . . . . .
H014 H 0.634407 0.785308 0.562666 0.086 Uiso 1 1 calc R U . . .
C013 C 0.60049(17) 0.86472(17) 0.45158(16) 0.0829(6) Uani 1 1 d . . . . .
H013 H 0.614127 0.932635 0.476114 0.099 Uiso 1 1 calc R U . . .
C023 C 0.84438(12) 0.07580(15) 0.60717(11) 0.0621(4) Uani 1 1 d . . . . .
H023 H 0.832701 0.072752 0.549211 0.075 Uiso 1 1 calc R U . . .
C027 C 0.88236(12) 0.35972(14) 0.75457(12) 0.0613(4) Uani 1 1 d . . . . .
H027 H 0.916844 0.356989 0.725564 0.074 Uiso 1 1 calc R U . . .
C019 C 0.70523(13) -0.04276(15) 0.81895(13) 0.0662(4) Uani 1 1 d . . . . .
H019 H 0.720911 -0.099319 0.857981 0.079 Uiso 1 1 calc R U . . .
C032 C 0.79418(19) 0.54830(18) 0.85183(14) 0.0889(7) Uani 1 1 d . . . . .
H032 H 0.755096 0.547956 0.875630 0.107 Uiso 1 1 calc R U . . .
C031 C 0.8339(3) 0.6434(2) 0.8484(2) 0.1163(12) Uani 1 1 d . . . . .
H031 H 0.820923 0.706265 0.869283 0.140 Uiso 1 1 calc R U . . .
C029 C 0.90902(19) 0.55313(18) 0.78276(18) 0.0965(8) Uani 1 1 d . . . . .
H029 H 0.948013 0.552302 0.758853 0.116 Uiso 1 1 calc R U . . .
C030 C 0.8921(3) 0.6452(2) 0.8143(2) 0.1203(12) Uani 1 1 d . . . . .
H030 H 0.919764 0.708623 0.812890 0.144 Uiso 1 1 calc R U . . .
C1A C 0.8719(7) -0.1232(5) 0.6191(7) 0.064(2) Uani 0.52(3) 1 d DG . P A 1
C2A C 0.8247(7) -0.2070(6) 0.6306(7) 0.090(2) Uani 0.52(3) 1 d G . P A 1
H2A H 0.789638 -0.194665 0.658057 0.108 Uiso 0.52(3) 1 calc R U P A 1
C3A C 0.8299(8) -0.3091(5) 0.6009(7) 0.105(3) Uani 0.52(3) 1 d G . P A 1
H3A H 0.798396 -0.365101 0.608489 0.126 Uiso 0.52(3) 1 calc R U P A 1
C4A C 0.8824(8) -0.3274(7) 0.5597(7) 0.094(3) Uani 0.52(3) 1 d G . P A 1
H4A H 0.885866 -0.395768 0.539872 0.113 Uiso 0.52(3) 1 calc R U P A 1
C5A C 0.9295(6) -0.2437(11) 0.5483(7) 0.088(2) Uani 0.52(3) 1 d G . P A 1
H5A H 0.964577 -0.256000 0.520823 0.106 Uiso 0.52(3) 1 calc R U P A 1
C6A C 0.9243(6) -0.1416(9) 0.5780(7) 0.0783(19) Uani 0.52(3) 1 d G . P A 1
H6A H 0.955820 -0.085564 0.570390 0.094 Uiso 0.52(3) 1 calc R U P A 1
C1B C 0.8765(8) -0.1165(6) 0.6175(8) 0.074(3) Uani 0.48(3) 1 d DG . P A 2
C2B C 0.8448(10) -0.2143(7) 0.6298(7) 0.085(2) Uani 0.48(3) 1 d G . P A 2
H2B H 0.812881 -0.217463 0.661471 0.102 Uiso 0.48(3) 1 calc R U P A 2
C3B C 0.8609(12) -0.3074(6) 0.5949(6) 0.098(3) Uani 0.48(3) 1 d G . P A 2
H3B H 0.839667 -0.372772 0.603094 0.118 Uiso 0.48(3) 1 calc R U P A 2
C4B C 0.9086(10) -0.3026(9) 0.5476(5) 0.097(3) Uani 0.48(3) 1 d G . P A 2
H4B H 0.919353 -0.364894 0.524193 0.116 Uiso 0.48(3) 1 calc R U P A 2
C5B C 0.9403(7) -0.2049(13) 0.5353(7) 0.092(3) Uani 0.48(3) 1 d G . P A 2
H5B H 0.972256 -0.201709 0.503668 0.110 Uiso 0.48(3) 1 calc R U P A 2
C6B C 0.9243(7) -0.1118(10) 0.5703(8) 0.082(2) Uani 0.48(3) 1 d G . P A 2
H6B H 0.945472 -0.046398 0.562044 0.098 Uiso 0.48(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 95.72(7) . . ?
N001 Fe01 N006 98.86(6) . . ?
N002 Fe01 N006 94.71(8) . . ?
N001 Fe01 N005 90.71(6) . . ?
N002 Fe01 N005 98.61(7) . . ?
N006 Fe01 N005 162.75(6) . . ?
N001 Fe01 N003 164.24(6) . . ?
N002 Fe01 N003 93.86(6) . . ?
N006 Fe01 N003 92.79(5) . . ?
N005 Fe01 N003 75.47(5) . . ?
N001 Fe01 N004 92.47(6) . . ?
N002 Fe01 N004 167.79(7) . . ?
N006 Fe01 N004 75.05(6) . . ?
N005 Fe01 N004 90.31(5) . . ?
N003 Fe01 N004 80.26(5) . . ?
C020 N005 C016 117.92(14) . . ?
C020 N005 Fe01 127.01(11) . . ?
C016 N005 Fe01 114.75(10) . . ?
C032 N006 C028 117.7(2) . . ?
C032 N006 Fe01 126.01(18) . . ?
C028 N006 Fe01 116.27(12) . . ?
C015 N003 C003 118.18(14) . . ?
C015 N003 Fe01 113.53(11) . . ?
C003 N003 Fe01 127.58(10) . . ?
C027 N004 C021 119.36(15) . . ?
C027 N004 Fe01 113.85(12) . . ?
C021 N004 Fe01 125.84(10) . . ?
C002 N002 Fe01 154.37(18) . . ?
C001 N001 Fe01 158.80(15) . . ?
N003 C015 C016 119.61(15) . . ?
N005 C016 C017 122.19(15) . . ?
N005 C016 C015 115.81(14) . . ?
C017 C016 C015 122.00(15) . . ?
C004 C003 C008 119.29(15) . . ?
C004 C003 N003 121.62(14) . . ?
C008 C003 N003 119.09(14) . . ?
C026 C021 C022 119.91(15) . . ?
C026 C021 N004 119.16(14) . . ?
C022 C021 N004 120.78(14) . . ?
C023 C024 C025 118.28(16) . . ?
C023 C024 C1B 119.8(5) . . ?
C025 C024 C1B 121.8(5) . . ?
C023 C024 C1A 122.7(4) . . ?
C025 C024 C1A 119.1(4) . . ?
C008 C007 C006 121.08(15) . . ?
C013 C012 C011 119.71(19) . . ?
C009 C010 C011 121.05(19) . . ?
C023 C022 C021 119.94(16) . . ?
C007 C008 C003 120.19(15) . . ?
C026 C025 C024 121.25(15) . . ?
N002 C002 S002 179.20(18) . . ?
C003 C004 C005 120.21(15) . . ?
N005 C020 C019 122.91(16) . . ?
C004 C005 C006 121.59(16) . . ?
C010 C009 C014 117.55(17) . . ?
C010 C009 C006 121.35(16) . . ?
C014 C009 C006 121.08(17) . . ?
C016 C017 C018 119.09(17) . . ?
C007 C006 C005 117.62(15) . . ?
C007 C006 C009 121.78(15) . . ?
C005 C006 C009 120.57(15) . . ?
C019 C018 C017 118.83(17) . . ?
N001 C001 S001 178.40(17) . . ?
C012 C011 C010 120.1(2) . . ?
C021 C026 C025 119.65(15) . . ?
N006 C028 C029 123.3(2) . . ?
N006 C028 C027 115.37(16) . . ?
C029 C028 C027 121.3(2) . . ?
C013 C014 C009 121.3(2) . . ?
C012 C013 C014 120.3(2) . . ?
C022 C023 C024 120.97(16) . . ?
N004 C027 C028 119.20(17) . . ?
C018 C019 C020 119.05(17) . . ?
N006 C032 C031 121.2(3) . . ?
C030 C031 C032 120.2(3) . . ?
C030 C029 C028 118.5(3) . . ?
C029 C030 C031 119.0(3) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 117.4(5) . . ?
C6A C1A C024 122.6(5) . . ?
C1A C2A C3A 120.0 . . ?
C4A C3A C2A 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 123.3(7) . . ?
C6B C1B C024 116.6(7) . . ?
C1B C2B C3B 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 2.0505(15) . ?
Fe01 N002 2.0528(18) . ?
Fe01 N006 2.1233(17) . ?
Fe01 N005 2.1458(13) . ?
Fe01 N003 2.1972(13) . ?
Fe01 N004 2.2131(14) . ?
S002 C002 1.604(2) . ?
S001 C001 1.6049(18) . ?
N005 C020 1.326(2) . ?
N005 C016 1.336(2) . ?
N006 C032 1.339(3) . ?
N006 C028 1.340(3) . ?
N003 C015 1.269(2) . ?
N003 C003 1.417(2) . ?
N004 C027 1.266(2) . ?
N004 C021 1.415(2) . ?
N002 C002 1.144(3) . ?
N001 C001 1.150(2) . ?
C015 C016 1.448(2) . ?
C016 C017 1.369(2) . ?
C003 C004 1.369(2) . ?
C003 C008 1.381(2) . ?
C021 C026 1.370(2) . ?
C021 C022 1.381(2) . ?
C024 C023 1.377(2) . ?
C024 C025 1.383(2) . ?
C024 C1B 1.456(6) . ?
C024 C1A 1.493(5) . ?
C007 C008 1.376(2) . ?
C007 C006 1.382(2) . ?
C012 C013 1.357(3) . ?
C012 C011 1.367(3) . ?
C010 C009 1.377(3) . ?
C010 C011 1.382(3) . ?
C022 C023 1.369(3) . ?
C025 C026 1.372(2) . ?
C004 C005 1.370(2) . ?
C020 C019 1.368(2) . ?
C005 C006 1.384(2) . ?
C009 C014 1.382(3) . ?
C009 C006 1.479(2) . ?
C017 C018 1.374(3) . ?
C018 C019 1.359(3) . ?
C028 C029 1.381(3) . ?
C028 C027 1.446(3) . ?
C014 C013 1.376(3) . ?
C032 C031 1.384(4) . ?
C031 C030 1.368(5) . ?
C029 C030 1.355(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 . ?
