#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312197.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_2312197
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                 115.7904(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2586(2)
_cell_length_b                   12.46590(10)
_cell_length_c                   17.2321(2)
_cell_measurement_reflns_used    11556
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.234
_cell_measurement_theta_min      1.861
_cell_volume                     3338.10(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  0.0319
_diffrn_reflns_av_unetI/netI     0.0323
_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            25038
_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         1.874
_exptl_absorpt_coefficient_mu    0.451
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.432
_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   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7791
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0381
_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)+(0.0564P)²+0.6809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6805
_reflns_number_total             7791
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_240K.cif
_cod_data_source_block           SC2_240K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312197
_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 0.75875(2) 0.30366(2) 0.82472(2) 0.04980(9) Uani 1 1 d . . . . .
S002 S 0.54523(3) 0.34222(4) 0.92178(3) 0.06609(14) Uani 1 1 d . . . . .
S001 S 0.95199(4) 0.11579(4) 1.07037(3) 0.07295(15) Uani 1 1 d . . . . .
N005 N 0.71091(9) 0.14315(11) 0.79376(8) 0.0483(3) Uani 1 1 d . . . . .
N006 N 0.81088(11) 0.45651(12) 0.82140(10) 0.0637(4) Uani 1 1 d . . . . .
N003 N 0.66774(9) 0.31051(10) 0.68796(9) 0.0485(3) Uani 1 1 d . . . . .
N004 N 0.84816(9) 0.27499(11) 0.76635(8) 0.0483(3) Uani 1 1 d . . . . .
N002 N 0.67144(13) 0.36087(17) 0.86584(12) 0.0781(5) Uani 1 1 d . . . . .
N001 N 0.84754(11) 0.25514(14) 0.94389(10) 0.0630(4) Uani 1 1 d . . . . .
C015 C 0.63933(11) 0.21940(13) 0.65506(11) 0.0525(4) Uani 1 1 d . . . . .
H015 H 0.604515 0.213006 0.596238 0.063 Uiso 1 1 calc R U . . .
C016 C 0.66159(10) 0.12546(13) 0.70994(10) 0.0500(3) Uani 1 1 d . . . . .
C003 C 0.64806(10) 0.40027(13) 0.63190(10) 0.0488(3) Uani 1 1 d . . . . .
C021 C 0.85780(10) 0.17741(13) 0.72939(10) 0.0481(3) Uani 1 1 d . . . . .
C024 C 0.86621(11) -0.01691(14) 0.65584(11) 0.0548(4) Uani 1 1 d D . . . .
C007 C 0.60397(12) 0.58309(14) 0.60235(11) 0.0575(4) Uani 1 1 d . . . . .
H007 H 0.586489 0.646366 0.618578 0.069 Uiso 1 1 calc R U . . .
C012 C 0.56859(15) 0.85346(18) 0.36460(15) 0.0748(6) Uani 1 1 d . . . . .
H012 H 0.561125 0.913238 0.329769 0.090 Uiso 1 1 calc R U . . .
C010 C 0.55972(12) 0.66478(16) 0.38067(12) 0.0604(4) Uani 1 1 d . . . . .
H010 H 0.545191 0.597226 0.355560 0.072 Uiso 1 1 calc R U . . .
C022 C 0.83944(12) 0.17193(14) 0.64305(11) 0.0561(4) Uani 1 1 d . . . . .
H022 H 0.823825 0.233590 0.609322 0.067 Uiso 1 1 calc R U . . .
C008 C 0.62359(12) 0.49525(14) 0.65610(11) 0.0557(4) Uani 1 1 d . . . . .
H008 H 0.620359 0.499905 0.708478 0.067 Uiso 1 1 calc R U . . .
C025 C 0.88348(11) -0.01005(14) 0.74193(11) 0.0542(4) Uani 1 1 d . . . . .
H025 H 0.897945 -0.071846 0.775506 0.065 Uiso 1 1 calc R U . . .
C002 C 0.61896(13) 0.35239(14) 0.88930(11) 0.0569(4) Uani 1 1 d . . . . .
C004 C 0.65360(12) 0.39489(13) 0.55523(11) 0.0557(4) Uani 1 1 d . . . . .
H004 H 0.670179 0.331186 0.538676 0.067 Uiso 1 1 calc R U . . .
C020 C 0.73143(12) 0.05964(14) 0.84696(11) 0.0557(4) Uani 1 1 d . . . . .
H020 H 0.764920 0.071243 0.905487 0.067 Uiso 1 1 calc R U . . .
C005 C 0.63475(12) 0.48323(14) 0.50259(11) 0.0568(4) Uani 1 1 d . . . . .
H005 H 0.638935 0.478389 0.450690 0.068 Uiso 1 1 calc R U . . .
C009 C 0.59299(11) 0.67432(13) 0.46884(12) 0.0544(4) Uani 1 1 d . . . . .
C017 C 0.63347(13) 0.02484(15) 0.67793(12) 0.0647(5) Uani 1 1 d . . . . .
H017 H 0.599571 0.014624 0.619300 0.078 Uiso 1 1 calc R U . . .
C006 C 0.60969(11) 0.57927(13) 0.52492(11) 0.0525(4) Uani 1 1 d . . . . .
C018 C 0.65614(14) -0.06076(15) 0.73383(14) 0.0703(5) Uani 1 1 d . . . . .
H018 H 0.638120 -0.129812 0.713590 0.084 Uiso 1 1 calc R U . . .
C001 C 0.89145(12) 0.19804(13) 0.99738(11) 0.0538(4) Uani 1 1 d . . . . .
C011 C 0.54748(14) 0.75361(18) 0.32875(14) 0.0685(5) Uani 1 1 d . . . . .
H011 H 0.524830 0.745474 0.269278 0.082 Uiso 1 1 calc R U . . .
C026 C 0.87968(10) 0.08623(13) 0.77878(10) 0.0503(3) Uani 1 1 d . . . . .
H026 H 0.891870 0.089577 0.836878 0.060 Uiso 1 1 calc R U . . .
C028 C 0.86705(13) 0.46039(15) 0.78703(12) 0.0637(4) Uani 1 1 d . . . . .
C014 C 0.61262(15) 0.77643(15) 0.50345(14) 0.0687(5) Uani 1 1 d . . . . .
H014 H 0.634287 0.785439 0.562774 0.082 Uiso 1 1 calc R U . . .
C013 C 0.60065(17) 0.86487(17) 0.45170(16) 0.0799(6) Uani 1 1 d . . . . .
H013 H 0.614513 0.932762 0.476293 0.096 Uiso 1 1 calc R U . . .
C023 C 0.84426(12) 0.07567(15) 0.60717(11) 0.0603(4) Uani 1 1 d . . . . .
H023 H 0.832588 0.072649 0.549190 0.072 Uiso 1 1 calc R U . . .
C027 C 0.88248(12) 0.35963(14) 0.75487(12) 0.0591(4) Uani 1 1 d . . . . .
H027 H 0.917194 0.356880 0.726077 0.071 Uiso 1 1 calc R U . . .
C019 C 0.70533(13) -0.04267(15) 0.81915(13) 0.0642(4) Uani 1 1 d . . . . .
H019 H 0.721066 -0.099240 0.858211 0.077 Uiso 1 1 calc R U . . .
C032 C 0.79373(19) 0.54800(18) 0.85172(14) 0.0868(7) Uani 1 1 d . . . . .
H032 H 0.754312 0.547628 0.875155 0.104 Uiso 1 1 calc R U . . .
C031 C 0.8339(3) 0.6434(2) 0.8487(2) 0.1152(12) Uani 1 1 d . . . . .
H031 H 0.821118 0.706207 0.869825 0.138 Uiso 1 1 calc R U . . .
C029 C 0.90935(19) 0.55288(18) 0.78306(18) 0.0934(8) Uani 1 1 d . . . . .
H029 H 0.948565 0.551997 0.759375 0.112 Uiso 1 1 calc R U . . .
C030 C 0.8922(3) 0.6453(2) 0.8147(2) 0.1178(12) Uani 1 1 d . . . . .
H030 H 0.919699 0.708824 0.813202 0.141 Uiso 1 1 calc R U . . .
C1A C 0.8728(6) -0.1237(5) 0.6201(6) 0.061(2) Uani 0.55(3) 1 d DG . P A 1
C2A C 0.8260(7) -0.2078(6) 0.6317(6) 0.090(2) Uani 0.55(3) 1 d G . P A 1
H2A H 0.791350 -0.195980 0.659758 0.108 Uiso 0.55(3) 1 calc R U P A 1
C3A C 0.8311(9) -0.3097(5) 0.6014(7) 0.104(3) Uani 0.55(3) 1 d G . P A 1
H3A H 0.799755 -0.365960 0.609126 0.125 Uiso 0.55(3) 1 calc R U P A 1
C4A C 0.8829(8) -0.3274(7) 0.5595(7) 0.094(3) Uani 0.55(3) 1 d G . P A 1
H4A H 0.886242 -0.395498 0.539172 0.113 Uiso 0.55(3) 1 calc R U P A 1
C5A C 0.9297(6) -0.2432(11) 0.5479(6) 0.089(2) Uani 0.55(3) 1 d G . P A 1
H5A H 0.964323 -0.255056 0.519848 0.107 Uiso 0.55(3) 1 calc R U P A 1
C6A C 0.9246(5) -0.1414(9) 0.5782(6) 0.0749(18) Uani 0.55(3) 1 d G . P A 1
H6A H 0.955919 -0.085075 0.570479 0.090 Uiso 0.55(3) 1 calc R U P A 1
C1B C 0.8749(8) -0.1166(6) 0.6163(7) 0.073(3) Uani 0.45(3) 1 d DG . P A 2
C2B C 0.8437(10) -0.2146(8) 0.6290(6) 0.083(2) Uani 0.45(3) 1 d G . P A 2
H2B H 0.811502 -0.217801 0.660435 0.100 Uiso 0.45(3) 1 calc R U P A 2
C3B C 0.8607(12) -0.3078(6) 0.5948(6) 0.095(3) Uani 0.45(3) 1 d G . P A 2
H3B H 0.839799 -0.373314 0.603350 0.114 Uiso 0.45(3) 1 calc R U P A 2
C4B C 0.9088(11) -0.3030(10) 0.5479(6) 0.093(3) Uani 0.45(3) 1 d G . P A 2
H4B H 0.920139 -0.365298 0.525030 0.111 Uiso 0.45(3) 1 calc R U P A 2
C5B C 0.9400(7) -0.2050(14) 0.5352(7) 0.088(3) Uani 0.45(3) 1 d G . P A 2
H5B H 0.972183 -0.201768 0.503794 0.105 Uiso 0.45(3) 1 calc R U P A 2
C6B C 0.9230(8) -0.1118(10) 0.5694(8) 0.076(2) Uani 0.45(3) 1 d G . P A 2
H6B H 0.943887 -0.046254 0.560878 0.092 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
N001 Fe01 N002 95.62(7) . . ?
N001 Fe01 N006 98.71(7) . . ?
N002 Fe01 N006 94.65(8) . . ?
N001 Fe01 N005 90.75(6) . . ?
N002 Fe01 N005 98.58(7) . . ?
N006 Fe01 N005 162.90(6) . . ?
N001 Fe01 N003 164.37(6) . . ?
N002 Fe01 N003 93.86(6) . . ?
N006 Fe01 N003 92.87(5) . . ?
N005 Fe01 N003 75.54(5) . . ?
N001 Fe01 N004 92.45(6) . . ?
N002 Fe01 N004 167.89(7) . . ?
N006 Fe01 N004 75.17(6) . . ?
N005 Fe01 N004 90.31(5) . . ?
N003 Fe01 N004 80.35(5) . . ?
C020 N005 C016 117.97(14) . . ?
C020 N005 Fe01 126.99(11) . . ?
C016 N005 Fe01 114.72(10) . . ?
C028 N006 C032 117.8(2) . . ?
C028 N006 Fe01 116.24(12) . . ?
C032 N006 Fe01 125.91(19) . . ?
C015 N003 C003 118.03(14) . . ?
C015 N003 Fe01 113.72(11) . . ?
C003 N003 Fe01 127.56(10) . . ?
C027 N004 C021 119.39(15) . . ?
C027 N004 Fe01 113.79(12) . . ?
C021 N004 Fe01 125.89(10) . . ?
C002 N002 Fe01 154.35(19) . . ?
C001 N001 Fe01 158.63(15) . . ?
N003 C015 C016 119.40(15) . . ?
N005 C016 C017 122.18(15) . . ?
N005 C016 C015 115.80(14) . . ?
C017 C016 C015 122.02(16) . . ?
C004 C003 C008 119.53(15) . . ?
C004 C003 N003 121.49(14) . . ?
C008 C003 N003 118.97(14) . . ?
C026 C021 C022 119.99(15) . . ?
C026 C021 N004 119.18(14) . . ?
C022 C021 N004 120.68(14) . . ?
C023 C024 C025 118.34(16) . . ?
C023 C024 C1B 119.1(5) . . ?
C025 C024 C1B 122.5(5) . . ?
C023 C024 C1A 123.1(4) . . ?
C025 C024 C1A 118.6(4) . . ?
C008 C007 C006 121.48(15) . . ?
C013 C012 C011 119.58(19) . . ?
C009 C010 C011 121.25(19) . . ?
C023 C022 C021 119.95(16) . . ?
C007 C008 C003 119.75(16) . . ?
C026 C025 C024 121.27(16) . . ?
N002 C002 S002 179.21(19) . . ?
C003 C004 C005 120.21(16) . . ?
N005 C020 C019 122.70(17) . . ?
C004 C005 C006 121.56(16) . . ?
C010 C009 C014 117.50(17) . . ?
C010 C009 C006 121.49(16) . . ?
C014 C009 C006 120.99(17) . . ?
C016 C017 C018 119.01(17) . . ?
C007 C006 C005 117.46(15) . . ?
C007 C006 C009 121.95(15) . . ?
C005 C006 C009 120.55(15) . . ?
C019 C018 C017 118.84(17) . . ?
N001 C001 S001 178.53(17) . . ?
C012 C011 C010 120.1(2) . . ?
C021 C026 C025 119.56(15) . . ?
N006 C028 C029 123.5(2) . . ?
N006 C028 C027 115.37(16) . . ?
C029 C028 C027 121.1(2) . . ?
C013 C014 C009 121.2(2) . . ?
C012 C013 C014 120.3(2) . . ?
C022 C023 C024 120.88(16) . . ?
N004 C027 C028 119.20(18) . . ?
C018 C019 C020 119.28(17) . . ?
N006 C032 C031 121.0(3) . . ?
C030 C031 C032 120.2(3) . . ?
C030 C029 C028 118.3(3) . . ?
C029 C030 C031 119.1(3) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 117.4(5) . . ?
C6A C1A C024 122.5(5) . . ?
C3A C2A C1A 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 123.4(7) . . ?
C6B C1B C024 116.4(7) . . ?
C3B C2B C1B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C3B C4B C5B 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 2.0476(16) . ?
Fe01 N002 2.0520(19) . ?
Fe01 N006 2.1185(17) . ?
Fe01 N005 2.1416(13) . ?
Fe01 N003 2.1926(13) . ?
Fe01 N004 2.2071(14) . ?
S002 C002 1.602(2) . ?
S001 C001 1.6066(18) . ?
N005 C020 1.329(2) . ?
N005 C016 1.338(2) . ?
N006 C028 1.339(3) . ?
N006 C032 1.340(3) . ?
N003 C015 1.269(2) . ?
N003 C003 1.420(2) . ?
N004 C027 1.267(2) . ?
N004 C021 1.416(2) . ?
N002 C002 1.146(3) . ?
N001 C001 1.150(2) . ?
C015 C016 1.448(2) . ?
C016 C017 1.371(2) . ?
C003 C004 1.367(2) . ?
C003 C008 1.381(2) . ?
C021 C026 1.371(2) . ?
C021 C022 1.381(2) . ?
C024 C023 1.379(3) . ?
C024 C025 1.383(2) . ?
C024 C1B 1.456(6) . ?
C024 C1A 1.491(5) . ?
C007 C008 1.378(2) . ?
C007 C006 1.381(2) . ?
C012 C013 1.362(3) . ?
C012 C011 1.367(3) . ?
C010 C009 1.376(3) . ?
C010 C011 1.381(3) . ?
C022 C023 1.369(3) . ?
C025 C026 1.373(2) . ?
C004 C005 1.373(2) . ?
C020 C019 1.368(2) . ?
C005 C006 1.383(2) . ?
C009 C014 1.384(3) . ?
C009 C006 1.476(2) . ?
C017 C018 1.375(3) . ?
C018 C019 1.359(3) . ?
C028 C029 1.382(3) . ?
C028 C027 1.444(3) . ?
C014 C013 1.376(3) . ?
C032 C031 1.389(5) . ?
C031 C030 1.366(5) . ?
C029 C030 1.361(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 . ?
