#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312194.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_2312194
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                 115.7747(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2891(2)
_cell_length_b                   12.47380(10)
_cell_length_c                   17.2395(2)
_cell_measurement_reflns_used    11113
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.216
_cell_measurement_theta_min      1.863
_cell_volume                     3347.99(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  0.0311
_diffrn_reflns_av_unetI/netI     0.0316
_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       -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            25054
_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         25.080
_diffrn_reflns_theta_min         1.871
_exptl_absorpt_coefficient_mu    0.449
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.041
_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   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7806
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0376
_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)+(0.0590P)²+0.5652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1142
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6737
_reflns_number_total             7806
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_252K.cif
_cod_data_source_block           SC2_252K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312194
_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 0.75888(2) 0.30364(2) 0.82518(2) 0.05241(9) Uani 1 1 d . . . . .
S002 S 0.54529(3) 0.34260(4) 0.92183(3) 0.07051(14) Uani 1 1 d . . . . .
S001 S 0.95211(4) 0.11508(4) 1.07029(4) 0.07729(16) Uani 1 1 d . . . . .
N005 N 0.71080(9) 0.14298(11) 0.79363(8) 0.0517(3) Uani 1 1 d . . . . .
N006 N 0.81099(11) 0.45670(12) 0.82152(10) 0.0668(4) Uani 1 1 d . . . . .
N003 N 0.66763(9) 0.31058(10) 0.68785(8) 0.0514(3) Uani 1 1 d . . . . .
N004 N 0.84817(9) 0.27522(10) 0.76615(8) 0.0511(3) Uani 1 1 d . . . . .
N002 N 0.67175(13) 0.36093(17) 0.86629(12) 0.0807(5) Uani 1 1 d . . . . .
N001 N 0.84772(11) 0.25440(13) 0.94438(9) 0.0661(4) Uani 1 1 d . . . . .
C015 C 0.63956(11) 0.21951(14) 0.65521(11) 0.0559(4) Uani 1 1 d . . . . .
H015 H 0.604949 0.213011 0.596406 0.067 Uiso 1 1 calc R U . . .
C016 C 0.66170(10) 0.12551(13) 0.71005(10) 0.0534(3) Uani 1 1 d . . . . .
C003 C 0.64811(10) 0.40013(13) 0.63188(10) 0.0523(3) Uani 1 1 d . . . . .
C021 C 0.85767(10) 0.17779(13) 0.72915(10) 0.0514(3) Uani 1 1 d . . . . .
C024 C 0.86633(11) -0.01632(14) 0.65564(11) 0.0580(4) Uani 1 1 d D . . . .
C007 C 0.60405(12) 0.58288(14) 0.60237(11) 0.0610(4) Uani 1 1 d . . . . .
H007 H 0.586541 0.646088 0.618582 0.073 Uiso 1 1 calc R U . . .
C012 C 0.56877(16) 0.85290(18) 0.36478(15) 0.0796(6) Uani 1 1 d . . . . .
H012 H 0.561561 0.912581 0.329962 0.096 Uiso 1 1 calc R U . . .
C010 C 0.55971(12) 0.66457(16) 0.38081(12) 0.0646(4) Uani 1 1 d . . . . .
H010 H 0.545116 0.597048 0.355755 0.078 Uiso 1 1 calc R U . . .
C022 C 0.83955(12) 0.17216(14) 0.64290(11) 0.0591(4) Uani 1 1 d . . . . .
H022 H 0.824078 0.233803 0.609218 0.071 Uiso 1 1 calc R U . . .
C008 C 0.62371(12) 0.49533(14) 0.65591(11) 0.0591(4) Uani 1 1 d . . . . .
H008 H 0.620616 0.500097 0.708321 0.071 Uiso 1 1 calc R U . . .
C025 C 0.88368(11) -0.00948(14) 0.74164(11) 0.0573(4) Uani 1 1 d . . . . .
H025 H 0.898385 -0.071177 0.775271 0.069 Uiso 1 1 calc R U . . .
C002 C 0.61921(13) 0.35256(14) 0.88961(11) 0.0595(4) Uani 1 1 d . . . . .
C004 C 0.65347(12) 0.39468(14) 0.55520(11) 0.0590(4) Uani 1 1 d . . . . .
H004 H 0.669932 0.330963 0.538631 0.071 Uiso 1 1 calc R U . . .
C020 C 0.73104(12) 0.05920(14) 0.84653(11) 0.0596(4) Uani 1 1 d . . . . .
H020 H 0.764296 0.070677 0.905066 0.072 Uiso 1 1 calc R U . . .
C005 C 0.63465(12) 0.48285(14) 0.50257(11) 0.0607(4) Uani 1 1 d . . . . .
H005 H 0.638725 0.477954 0.450643 0.073 Uiso 1 1 calc R U . . .
C009 C 0.59311(12) 0.67414(14) 0.46889(12) 0.0584(4) Uani 1 1 d . . . . .
C017 C 0.63353(13) 0.02533(15) 0.67795(13) 0.0684(5) Uani 1 1 d . . . . .
H017 H 0.599493 0.015401 0.619365 0.082 Uiso 1 1 calc R U . . .
C006 C 0.60975(11) 0.57894(13) 0.52498(11) 0.0553(4) Uani 1 1 d . . . . .
C018 C 0.65617(14) -0.06031(15) 0.73336(15) 0.0751(5) Uani 1 1 d . . . . .
H018 H 0.638240 -0.129212 0.712803 0.090 Uiso 1 1 calc R U . . .
C001 C 0.89171(12) 0.19732(13) 0.99753(11) 0.0568(4) Uani 1 1 d . . . . .
C011 C 0.54744(14) 0.75319(18) 0.32888(14) 0.0729(5) Uani 1 1 d . . . . .
H011 H 0.524639 0.745069 0.269422 0.087 Uiso 1 1 calc R U . . .
C026 C 0.87959(11) 0.08678(13) 0.77838(10) 0.0541(3) Uani 1 1 d . . . . .
H026 H 0.891664 0.090093 0.836426 0.065 Uiso 1 1 calc R U . . .
C028 C 0.86703(14) 0.46050(15) 0.78677(13) 0.0680(5) Uani 1 1 d . . . . .
C014 C 0.61271(15) 0.77618(16) 0.50331(14) 0.0740(5) Uani 1 1 d . . . . .
H014 H 0.634526 0.785299 0.562608 0.089 Uiso 1 1 calc R U . . .
C013 C 0.60053(18) 0.86445(17) 0.45146(16) 0.0856(6) Uani 1 1 d . . . . .
H013 H 0.614116 0.932377 0.475922 0.103 Uiso 1 1 calc R U . . .
C023 C 0.84432(13) 0.07620(16) 0.60700(11) 0.0641(4) Uani 1 1 d . . . . .
H023 H 0.832578 0.073240 0.549029 0.077 Uiso 1 1 calc R U . . .
C027 C 0.88217(12) 0.35992(14) 0.75436(12) 0.0628(4) Uani 1 1 d . . . . .
H027 H 0.916460 0.357267 0.725174 0.075 Uiso 1 1 calc R U . . .
C019 C 0.70522(13) -0.04293(15) 0.81879(13) 0.0681(5) Uani 1 1 d . . . . .
H019 H 0.720910 -0.099629 0.857675 0.082 Uiso 1 1 calc R U . . .
C032 C 0.79418(19) 0.54821(17) 0.85202(14) 0.0905(7) Uani 1 1 d . . . . .
H032 H 0.755228 0.547752 0.875925 0.109 Uiso 1 1 calc R U . . .
C031 C 0.8338(3) 0.6434(2) 0.8486(2) 0.1198(12) Uani 1 1 d . . . . .
H031 H 0.820944 0.706196 0.869685 0.144 Uiso 1 1 calc R U . . .
C029 C 0.9090(2) 0.55301(19) 0.78251(19) 0.0981(8) Uani 1 1 d . . . . .
H029 H 0.947951 0.552169 0.758629 0.118 Uiso 1 1 calc R U . . .
C030 C 0.8919(3) 0.6453(2) 0.8141(2) 0.1240(12) Uani 1 1 d . . . . .
H030 H 0.919235 0.708832 0.812359 0.149 Uiso 1 1 calc R U . . .
C1A C 0.8723(7) -0.1236(5) 0.6198(7) 0.067(2) Uani 0.53(3) 1 d DG . P A 1
C2A C 0.8252(7) -0.2076(6) 0.6311(7) 0.095(2) Uani 0.53(3) 1 d G . P A 1
H2A H 0.790369 -0.195622 0.658803 0.114 Uiso 0.53(3) 1 calc R U P A 1
C3A C 0.8303(9) -0.3094(5) 0.6008(7) 0.111(3) Uani 0.53(3) 1 d G . P A 1
H3A H 0.798872 -0.365537 0.608326 0.133 Uiso 0.53(3) 1 calc R U P A 1
C4A C 0.8824(8) -0.3272(8) 0.5594(7) 0.099(3) Uani 0.53(3) 1 d G . P A 1
H4A H 0.885851 -0.395296 0.539129 0.119 Uiso 0.53(3) 1 calc R U P A 1
C5A C 0.9295(6) -0.2432(12) 0.5481(7) 0.094(3) Uani 0.53(3) 1 d G . P A 1
H5A H 0.964329 -0.255139 0.520409 0.112 Uiso 0.53(3) 1 calc R U P A 1
C6A C 0.9244(6) -0.1414(10) 0.5784(7) 0.0800(19) Uani 0.53(3) 1 d G . P A 1
H6A H 0.955827 -0.085223 0.570885 0.096 Uiso 0.53(3) 1 calc R U P A 1
C1B C 0.8764(8) -0.1152(6) 0.6166(7) 0.074(3) Uani 0.47(3) 1 d DG . P A 2
C2B C 0.8451(10) -0.2131(7) 0.6293(6) 0.087(2) Uani 0.47(3) 1 d G . P A 2
H2B H 0.813050 -0.216188 0.660742 0.105 Uiso 0.47(3) 1 calc R U P A 2
C3B C 0.8617(13) -0.3062(6) 0.5949(6) 0.102(3) Uani 0.47(3) 1 d G . P A 2
H3B H 0.840814 -0.371671 0.603387 0.122 Uiso 0.47(3) 1 calc R U P A 2
C4B C 0.9097(11) -0.3016(10) 0.5478(6) 0.099(3) Uani 0.47(3) 1 d G . P A 2
H4B H 0.920790 -0.363888 0.524853 0.118 Uiso 0.47(3) 1 calc R U P A 2
C5B C 0.9409(7) -0.2037(14) 0.5352(7) 0.095(3) Uani 0.47(3) 1 d G . P A 2
H5B H 0.973002 -0.200621 0.503673 0.114 Uiso 0.47(3) 1 calc R U P A 2
C6B C 0.9243(7) -0.1106(10) 0.5695(8) 0.083(2) Uani 0.47(3) 1 d G . P A 2
H6B H 0.945238 -0.045137 0.561027 0.100 Uiso 0.47(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 95.77(7) . . ?
N002 Fe01 N006 94.69(8) . . ?
N001 Fe01 N006 98.99(7) . . ?
N002 Fe01 N005 98.68(7) . . ?
N001 Fe01 N005 90.75(6) . . ?
N006 Fe01 N005 162.58(6) . . ?
N002 Fe01 N003 93.86(6) . . ?
N001 Fe01 N003 164.15(6) . . ?
N006 Fe01 N003 92.72(5) . . ?
N005 Fe01 N003 75.35(5) . . ?
N002 Fe01 N004 167.68(7) . . ?
N001 Fe01 N004 92.55(6) . . ?
N006 Fe01 N004 74.99(6) . . ?
N005 Fe01 N004 90.27(5) . . ?
N003 Fe01 N004 80.16(5) . . ?
C020 N005 C016 117.79(14) . . ?
C020 N005 Fe01 127.04(11) . . ?
C016 N005 Fe01 114.86(11) . . ?
C032 N006 C028 117.8(2) . . ?
C032 N006 Fe01 125.94(18) . . ?
C028 N006 Fe01 116.26(12) . . ?
C015 N003 C003 118.20(14) . . ?
C015 N003 Fe01 113.51(11) . . ?
C003 N003 Fe01 127.57(10) . . ?
C027 N004 C021 119.39(15) . . ?
C027 N004 Fe01 113.86(12) . . ?
C021 N004 Fe01 125.81(10) . . ?
C002 N002 Fe01 154.38(18) . . ?
C001 N001 Fe01 158.72(15) . . ?
N003 C015 C016 119.63(15) . . ?
N005 C016 C017 122.24(16) . . ?
N005 C016 C015 115.83(14) . . ?
C017 C016 C015 121.93(16) . . ?
C004 C003 C008 119.37(15) . . ?
C004 C003 N003 121.53(14) . . ?
C008 C003 N003 119.09(14) . . ?
C026 C021 C022 119.82(15) . . ?
C026 C021 N004 119.21(14) . . ?
C022 C021 N004 120.83(14) . . ?
C023 C024 C025 118.32(16) . . ?
C023 C024 C1B 119.1(5) . . ?
C025 C024 C1B 122.4(5) . . ?
C023 C024 C1A 123.2(4) . . ?
C025 C024 C1A 118.4(4) . . ?
C008 C007 C006 121.34(16) . . ?
C013 C012 C011 119.7(2) . . ?
C009 C010 C011 121.28(19) . . ?
C023 C022 C021 120.13(16) . . ?
C007 C008 C003 120.01(16) . . ?
C026 C025 C024 121.21(16) . . ?
N002 C002 S002 179.18(18) . . ?
C003 C004 C005 120.23(15) . . ?
N005 C020 C019 122.99(17) . . ?
C004 C005 C006 121.52(16) . . ?
C010 C009 C014 117.43(17) . . ?
C010 C009 C006 121.42(16) . . ?
C014 C009 C006 121.13(17) . . ?
C016 C017 C018 119.10(17) . . ?
C007 C006 C005 117.52(15) . . ?
C007 C006 C009 121.87(15) . . ?
C005 C006 C009 120.57(15) . . ?
C019 C018 C017 119.00(18) . . ?
N001 C001 S001 178.59(18) . . ?
C012 C011 C010 120.0(2) . . ?
C021 C026 C025 119.67(15) . . ?
N006 C028 C029 123.4(2) . . ?
N006 C028 C027 115.44(16) . . ?
C029 C028 C027 121.2(2) . . ?
C013 C014 C009 121.2(2) . . ?
C012 C013 C014 120.3(2) . . ?
C022 C023 C024 120.84(16) . . ?
N004 C027 C028 119.18(18) . . ?
C018 C019 C020 118.87(17) . . ?
N006 C032 C031 121.2(3) . . ?
C030 C031 C032 120.1(3) . . ?
C030 C029 C028 118.4(3) . . ?
C029 C030 C031 119.1(3) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 117.9(5) . . ?
C6A C1A C024 122.1(5) . . ?
C1A C2A C3A 120.0 . . ?
C2A C3A C4A 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 122.7(7) . . ?
C6B C1B C024 117.2(7) . . ?
C1B C2B C3B 120.0 . . ?
C4B C3B C2B 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 2.0521(19) . ?
Fe01 N001 2.0528(15) . ?
Fe01 N006 2.1236(17) . ?
Fe01 N005 2.1470(14) . ?
Fe01 N003 2.2031(13) . ?
Fe01 N004 2.2159(14) . ?
S002 C002 1.604(2) . ?
S001 C001 1.6053(18) . ?
N005 C020 1.330(2) . ?
N005 C016 1.334(2) . ?
N006 C032 1.340(3) . ?
N006 C028 1.343(3) . ?
N003 C015 1.267(2) . ?
N003 C003 1.417(2) . ?
N004 C027 1.268(2) . ?
N004 C021 1.415(2) . ?
N002 C002 1.147(3) . ?
N001 C001 1.148(2) . ?
C015 C016 1.449(2) . ?
C016 C017 1.368(2) . ?
C003 C004 1.366(2) . ?
C003 C008 1.383(2) . ?
C021 C026 1.369(2) . ?
C021 C022 1.381(2) . ?
C024 C023 1.379(3) . ?
C024 C025 1.382(2) . ?
C024 C1B 1.452(6) . ?
C024 C1A 1.495(5) . ?
C007 C008 1.374(2) . ?
C007 C006 1.381(2) . ?
C012 C013 1.357(3) . ?
C012 C011 1.367(3) . ?
C010 C009 1.375(3) . ?
C010 C011 1.380(3) . ?
C022 C023 1.366(3) . ?
C025 C026 1.374(2) . ?
C004 C005 1.372(2) . ?
C020 C019 1.366(3) . ?
C005 C006 1.384(2) . ?
C009 C014 1.383(3) . ?
C009 C006 1.479(2) . ?
C017 C018 1.372(3) . ?
C018 C019 1.360(3) . ?
C028 C029 1.382(3) . ?
C028 C027 1.443(3) . ?
C014 C013 1.375(3) . ?
C032 C031 1.385(4) . ?
C031 C030 1.372(5) . ?
C029 C030 1.360(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 . ?
