#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312167.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_2312167
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                 115.7450(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3333(2)
_cell_length_b                   12.48220(10)
_cell_length_c                   17.2401(2)
_cell_measurement_reflns_used    10246
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.303
_cell_measurement_theta_min      1.857
_cell_volume                     3359.77(7)
_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 0.939
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.63582
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.969
_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            25228
_diffrn_reflns_point_group_measured_fraction_full 0.969
_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         1.869
_exptl_absorpt_coefficient_mu    0.448
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0087(8)
_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   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7830
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0391
_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)+(0.0572P)²+0.5649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6727
_reflns_number_total             7830
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_267K.cif
_cod_data_source_block           SC2_267K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312167
_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 0.75902(2) 0.30336(2) 0.82561(2) 0.05616(10) Uani 1 1 d . . . . .
S002 S 0.54549(4) 0.34298(5) 0.92182(3) 0.07656(15) Uani 1 1 d . . . . .
S001 S 0.95226(4) 0.11454(5) 1.07036(4) 0.08324(17) Uani 1 1 d . . . . .
N005 N 0.71073(9) 0.14253(11) 0.79365(9) 0.0556(3) Uani 1 1 d . . . . .
N006 N 0.81098(12) 0.45686(12) 0.82162(10) 0.0713(4) Uani 1 1 d . . . . .
N003 N 0.66760(9) 0.31046(11) 0.68789(9) 0.0555(3) Uani 1 1 d . . . . .
N004 N 0.84797(9) 0.27529(11) 0.76584(9) 0.0556(3) Uani 1 1 d . . . . .
N002 N 0.67208(14) 0.36057(17) 0.86702(12) 0.0854(5) Uani 1 1 d . . . . .
N001 N 0.84803(11) 0.25357(14) 0.94463(10) 0.0708(4) Uani 1 1 d . . . . .
C015 C 0.63983(11) 0.21940(14) 0.65548(11) 0.0610(4) Uani 1 1 d . . . . .
H015 H 0.605352 0.212899 0.596686 0.073 Uiso 1 1 calc R U . . .
C016 C 0.66177(11) 0.12545(13) 0.71000(11) 0.0577(4) Uani 1 1 d . . . . .
C003 C 0.64813(11) 0.39981(13) 0.63195(10) 0.0566(4) Uani 1 1 d . . . . .
C021 C 0.85754(11) 0.17811(13) 0.72871(11) 0.0553(3) Uani 1 1 d . . . . .
C024 C 0.86647(11) -0.01580(15) 0.65543(11) 0.0623(4) Uani 1 1 d D . . . .
C007 C 0.60426(13) 0.58263(15) 0.60239(12) 0.0661(4) Uani 1 1 d . . . . .
H007 H 0.586840 0.645794 0.618663 0.079 Uiso 1 1 calc R U . . .
C012 C 0.56867(16) 0.85239(19) 0.36485(16) 0.0860(6) Uani 1 1 d . . . . .
H012 H 0.561443 0.911962 0.329962 0.103 Uiso 1 1 calc R U . . .
C010 C 0.55965(13) 0.66415(17) 0.38079(13) 0.0701(5) Uani 1 1 d . . . . .
H010 H 0.545165 0.596686 0.355697 0.084 Uiso 1 1 calc R U . . .
C022 C 0.83921(13) 0.17264(15) 0.64247(11) 0.0637(4) Uani 1 1 d . . . . .
H022 H 0.823388 0.234145 0.608703 0.076 Uiso 1 1 calc R U . . .
C008 C 0.62391(12) 0.49480(15) 0.65602(11) 0.0643(4) Uani 1 1 d . . . . .
H008 H 0.620860 0.499521 0.708447 0.077 Uiso 1 1 calc R U . . .
C025 C 0.88391(11) -0.00887(14) 0.74142(11) 0.0625(4) Uani 1 1 d . . . . .
H025 H 0.898799 -0.070471 0.775097 0.075 Uiso 1 1 calc R U . . .
C002 C 0.61941(13) 0.35264(14) 0.88990(11) 0.0636(4) Uani 1 1 d . . . . .
C004 C 0.65329(13) 0.39452(14) 0.55521(12) 0.0640(4) Uani 1 1 d . . . . .
H004 H 0.669451 0.330791 0.538467 0.077 Uiso 1 1 calc R U . . .
C020 C 0.73099(12) 0.05882(15) 0.84621(12) 0.0648(4) Uani 1 1 d . . . . .
H020 H 0.764364 0.070074 0.904719 0.078 Uiso 1 1 calc R U . . .
C005 C 0.63475(13) 0.48274(15) 0.50271(12) 0.0659(4) Uani 1 1 d . . . . .
H005 H 0.638987 0.477934 0.450859 0.079 Uiso 1 1 calc R U . . .
C009 C 0.59313(12) 0.67396(14) 0.46909(12) 0.0634(4) Uani 1 1 d . . . . .
C017 C 0.63345(14) 0.02539(16) 0.67768(13) 0.0739(5) Uani 1 1 d . . . . .
H017 H 0.599341 0.015654 0.619125 0.089 Uiso 1 1 calc R U . . .
C006 C 0.60989(11) 0.57872(14) 0.52517(11) 0.0601(4) Uani 1 1 d . . . . .
C018 C 0.65617(15) -0.06043(16) 0.73305(16) 0.0815(6) Uani 1 1 d . . . . .
H018 H 0.638306 -0.129252 0.712392 0.098 Uiso 1 1 calc R U . . .
C001 C 0.89176(12) 0.19654(14) 0.99757(11) 0.0610(4) Uani 1 1 d . . . . .
C011 C 0.54736(15) 0.75299(19) 0.32917(14) 0.0791(5) Uani 1 1 d . . . . .
H011 H 0.524397 0.745014 0.269706 0.095 Uiso 1 1 calc R U . . .
C026 C 0.87970(11) 0.08717(14) 0.77811(11) 0.0584(4) Uani 1 1 d . . . . .
H026 H 0.891808 0.090513 0.836161 0.070 Uiso 1 1 calc R U . . .
C028 C 0.86663(15) 0.46034(15) 0.78652(13) 0.0737(5) Uani 1 1 d . . . . .
C014 C 0.61286(16) 0.77577(17) 0.50332(15) 0.0809(6) Uani 1 1 d . . . . .
H014 H 0.634971 0.784874 0.562625 0.097 Uiso 1 1 calc R U . . .
C013 C 0.60047(19) 0.86407(18) 0.45145(18) 0.0936(7) Uani 1 1 d . . . . .
H013 H 0.613950 0.931986 0.475865 0.112 Uiso 1 1 calc R U . . .
C023 C 0.84436(13) 0.07660(16) 0.60674(12) 0.0693(5) Uani 1 1 d . . . . .
H023 H 0.832782 0.073587 0.548811 0.083 Uiso 1 1 calc R U . . .
C027 C 0.88150(13) 0.35993(15) 0.75396(13) 0.0686(4) Uani 1 1 d . . . . .
H027 H 0.915441 0.357415 0.724488 0.082 Uiso 1 1 calc R U . . .
C019 C 0.70500(14) -0.04339(16) 0.81823(14) 0.0738(5) Uani 1 1 d . . . . .
H019 H 0.720573 -0.100168 0.856988 0.089 Uiso 1 1 calc R U . . .
C032 C 0.7943(2) 0.54778(18) 0.85231(15) 0.0965(8) Uani 1 1 d . . . . .
H032 H 0.755816 0.547038 0.876639 0.116 Uiso 1 1 calc R U . . .
C031 C 0.8334(3) 0.6431(2) 0.8485(2) 0.1296(13) Uani 1 1 d . . . . .
H031 H 0.820356 0.705824 0.869445 0.156 Uiso 1 1 calc R U . . .
C029 C 0.9084(2) 0.5530(2) 0.7820(2) 0.1074(9) Uani 1 1 d . . . . .
H029 H 0.947052 0.552259 0.757886 0.129 Uiso 1 1 calc R U . . .
C030 C 0.8914(3) 0.6450(2) 0.8139(3) 0.1349(14) Uani 1 1 d . . . . .
H030 H 0.918751 0.708512 0.812327 0.162 Uiso 1 1 calc R U . . .
C1A C 0.8724(6) -0.1228(5) 0.6194(6) 0.071(2) Uani 0.53(3) 1 d DG . P A 1
C2A C 0.8252(7) -0.2068(6) 0.6300(6) 0.106(2) Uani 0.53(3) 1 d G . P A 1
H2A H 0.790049 -0.194998 0.657361 0.127 Uiso 0.53(3) 1 calc R U P A 1
C3A C 0.8306(8) -0.3084(5) 0.5998(7) 0.121(3) Uani 0.53(3) 1 d G . P A 1
H3A H 0.799005 -0.364622 0.606860 0.145 Uiso 0.53(3) 1 calc R U P A 1
C4A C 0.8831(8) -0.3260(7) 0.5589(7) 0.106(3) Uani 0.53(3) 1 d G . P A 1
H4A H 0.886735 -0.394032 0.538667 0.128 Uiso 0.53(3) 1 calc R U P A 1
C5A C 0.9303(6) -0.2420(11) 0.5483(7) 0.101(3) Uani 0.53(3) 1 d G . P A 1
H5A H 0.965511 -0.253820 0.520976 0.121 Uiso 0.53(3) 1 calc R U P A 1
C6A C 0.9250(5) -0.1404(9) 0.5786(6) 0.088(2) Uani 0.53(3) 1 d G . P A 1
H6A H 0.956556 -0.084195 0.571475 0.105 Uiso 0.53(3) 1 calc R U P A 1
C1B C 0.8772(8) -0.1143(6) 0.6166(7) 0.084(3) Uani 0.47(3) 1 d DG . P A 2
C2B C 0.8464(10) -0.2125(7) 0.6290(6) 0.094(2) Uani 0.47(3) 1 d G . P A 2
H2B H 0.814390 -0.216185 0.660461 0.113 Uiso 0.47(3) 1 calc R U P A 2
C3B C 0.8633(13) -0.3051(6) 0.5943(6) 0.109(3) Uani 0.47(3) 1 d G . P A 2
H3B H 0.842697 -0.370776 0.602651 0.131 Uiso 0.47(3) 1 calc R U P A 2
C4B C 0.9111(11) -0.2995(10) 0.5473(6) 0.109(4) Uani 0.47(3) 1 d G . P A 2
H4B H 0.922437 -0.361509 0.524119 0.131 Uiso 0.47(3) 1 calc R U P A 2
C5B C 0.9419(7) -0.2014(13) 0.5349(7) 0.104(3) Uani 0.47(3) 1 d G . P A 2
H5B H 0.973870 -0.197651 0.503398 0.125 Uiso 0.47(3) 1 calc R U P A 2
C6B C 0.9249(7) -0.1087(10) 0.5695(8) 0.091(2) Uani 0.47(3) 1 d G . P A 2
H6B H 0.945563 -0.043059 0.561207 0.110 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 95.96(7) . . ?
N002 Fe01 N006 94.74(8) . . ?
N001 Fe01 N006 99.18(7) . . ?
N002 Fe01 N005 98.66(8) . . ?
N001 Fe01 N005 90.76(6) . . ?
N006 Fe01 N005 162.39(6) . . ?
N002 Fe01 N003 93.87(7) . . ?
N001 Fe01 N003 163.96(6) . . ?
N006 Fe01 N003 92.59(5) . . ?
N005 Fe01 N003 75.22(5) . . ?
N002 Fe01 N004 167.54(7) . . ?
N001 Fe01 N004 92.53(6) . . ?
N006 Fe01 N004 74.86(6) . . ?
N005 Fe01 N004 90.30(5) . . ?
N003 Fe01 N004 80.00(5) . . ?
C020 N005 C016 117.87(15) . . ?
C020 N005 Fe01 126.99(12) . . ?
C016 N005 Fe01 114.80(11) . . ?
C032 N006 C028 118.2(2) . . ?
C032 N006 Fe01 125.75(19) . . ?
C028 N006 Fe01 116.09(12) . . ?
C015 N003 C003 118.31(14) . . ?
C015 N003 Fe01 113.31(11) . . ?
C003 N003 Fe01 127.64(11) . . ?
C027 N004 C021 119.37(16) . . ?
C027 N004 Fe01 113.80(13) . . ?
C021 N004 Fe01 125.89(11) . . ?
C002 N002 Fe01 154.68(19) . . ?
C001 N001 Fe01 158.86(16) . . ?
N003 C015 C016 119.93(15) . . ?
N005 C016 C017 122.19(16) . . ?
N005 C016 C015 115.89(15) . . ?
C017 C016 C015 121.91(16) . . ?
C004 C003 C008 119.28(16) . . ?
C004 C003 N003 121.68(15) . . ?
C008 C003 N003 119.04(15) . . ?
C026 C021 C022 119.98(16) . . ?
C026 C021 N004 119.04(15) . . ?
C022 C021 N004 120.83(15) . . ?
C023 C024 C025 118.32(17) . . ?
C023 C024 C1B 119.0(4) . . ?
C025 C024 C1B 122.5(4) . . ?
C023 C024 C1A 123.1(4) . . ?
C025 C024 C1A 118.6(4) . . ?
C006 C007 C008 121.30(16) . . ?
C013 C012 C011 119.7(2) . . ?
C011 C010 C009 120.9(2) . . ?
C023 C022 C021 119.92(16) . . ?
C007 C008 C003 120.04(16) . . ?
C026 C025 C024 121.26(16) . . ?
N002 C002 S002 179.34(19) . . ?
C003 C004 C005 120.34(16) . . ?
N005 C020 C019 122.98(17) . . ?
C004 C005 C006 121.48(17) . . ?
C010 C009 C014 117.46(18) . . ?
C010 C009 C006 121.28(17) . . ?
C014 C009 C006 121.24(18) . . ?
C016 C017 C018 119.00(18) . . ?
C007 C006 C005 117.55(16) . . ?
C007 C006 C009 121.80(16) . . ?
C005 C006 C009 120.61(16) . . ?
C019 C018 C017 119.08(19) . . ?
N001 C001 S001 178.78(18) . . ?
C012 C011 C010 120.3(2) . . ?
C021 C026 C025 119.60(16) . . ?
N006 C028 C029 123.2(2) . . ?
N006 C028 C027 115.59(17) . . ?
C029 C028 C027 121.2(2) . . ?
C013 C014 C009 121.3(2) . . ?
C012 C013 C014 120.2(2) . . ?
C022 C023 C024 120.92(17) . . ?
N004 C027 C028 119.39(19) . . ?
C018 C019 C020 118.87(18) . . ?
N006 C032 C031 121.2(3) . . ?
C030 C031 C032 120.0(3) . . ?
C030 C029 C028 118.2(3) . . ?
C029 C030 C031 119.2(3) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 117.9(5) . . ?
C6A C1A C024 122.0(5) . . ?
C3A C2A C1A 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 122.8(7) . . ?
C6B C1B C024 117.1(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 2.0556(19) . ?
Fe01 N001 2.0559(16) . ?
Fe01 N006 2.1308(17) . ?
Fe01 N005 2.1525(14) . ?
Fe01 N003 2.2108(14) . ?
Fe01 N004 2.2229(15) . ?
S002 C002 1.604(2) . ?
S001 C001 1.6059(19) . ?
N005 C020 1.327(2) . ?
N005 C016 1.335(2) . ?
N006 C032 1.336(3) . ?
N006 C028 1.344(3) . ?
N003 C015 1.266(2) . ?
N003 C003 1.416(2) . ?
N004 C027 1.265(2) . ?
N004 C021 1.415(2) . ?
N002 C002 1.145(3) . ?
N001 C001 1.146(2) . ?
C015 C016 1.447(2) . ?
C016 C017 1.369(3) . ?
C003 C004 1.366(2) . ?
C003 C008 1.380(2) . ?
C021 C026 1.370(2) . ?
C021 C022 1.380(2) . ?
C024 C023 1.379(3) . ?
C024 C025 1.381(2) . ?
C024 C1B 1.450(6) . ?
C024 C1A 1.495(5) . ?
C007 C006 1.377(3) . ?
C007 C008 1.378(2) . ?
C012 C013 1.356(3) . ?
C012 C011 1.363(3) . ?
C010 C011 1.379(3) . ?
C010 C009 1.379(3) . ?
C022 C023 1.368(3) . ?
C025 C026 1.372(2) . ?
C004 C005 1.372(2) . ?
C020 C019 1.369(3) . ?
C005 C006 1.384(2) . ?
C009 C014 1.380(3) . ?
C009 C006 1.479(2) . ?
C017 C018 1.374(3) . ?
C018 C019 1.356(3) . ?
C028 C029 1.384(3) . ?
C028 C027 1.441(3) . ?
C014 C013 1.376(3) . ?
C032 C031 1.384(5) . ?
C031 C030 1.375(6) . ?
C029 C030 1.360(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 . ?
