#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/22/2312218.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_2312218
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                 115.8533(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.26840(10)
_cell_length_b                   12.25200(10)
_cell_length_c                   16.9141(2)
_cell_measurement_reflns_used    19195
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.872
_cell_measurement_theta_min      1.895
_cell_volume                     3220.39(6)
_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  0.0278
_diffrn_reflns_av_unetI/netI     0.0273
_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       -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            24023
_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         1.894
_exptl_absorpt_coefficient_mu    0.467
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0010(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   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7500
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0308
_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)+(0.0486P)²+1.0836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0888
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7020
_reflns_number_total             7500
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_129K.cif
_cod_data_source_block           SC2_129K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312218
_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 0.75528(2) 0.29018(2) 0.81350(2) 0.02380(7) Uani 1 1 d . . . . .
S002 S 0.54591(2) 0.33228(3) 0.91716(2) 0.03056(9) Uani 1 1 d . . . . .
S001 S 0.94766(2) 0.13789(3) 1.07814(2) 0.03479(9) Uani 1 1 d . . . . .
N005 N 0.71394(7) 0.13934(8) 0.79440(7) 0.0241(2) Uani 1 1 d . . . . .
N006 N 0.79907(8) 0.43817(9) 0.82311(7) 0.0307(2) Uani 1 1 d . . . . .
N003 N 0.66983(7) 0.30295(8) 0.69110(7) 0.0250(2) Uani 1 1 d . . . . .
N004 N 0.83985(7) 0.26617(9) 0.76754(7) 0.0268(2) Uani 1 1 d . . . . .
N002 N 0.67190(8) 0.32605(9) 0.85664(7) 0.0305(2) Uani 1 1 d . . . . .
N001 N 0.83964(7) 0.25617(9) 0.93160(7) 0.0287(2) Uani 1 1 d . . . . .
C015 C 0.63581(9) 0.21232(10) 0.65473(9) 0.0269(3) Uani 1 1 d . . . . .
H015 H 0.597866 0.208149 0.595420 0.032 Uiso 1 1 calc R U . . .
C016 C 0.65929(8) 0.11734(10) 0.71029(8) 0.0256(2) Uani 1 1 d . . . . .
C003 C 0.65008(8) 0.39729(10) 0.63663(8) 0.0261(3) Uani 1 1 d . . . . .
C021 C 0.85176(8) 0.16657(11) 0.73109(9) 0.0273(3) Uani 1 1 d . . . . .
C024 C 0.86544(8) -0.03042(11) 0.65818(9) 0.0297(3) Uani 1 1 d D . . . .
C007 C 0.60249(9) 0.58246(11) 0.60815(9) 0.0294(3) Uani 1 1 d . . . . .
H007 H 0.582849 0.645152 0.624599 0.035 Uiso 1 1 calc R U . . .
C012 C 0.57097(10) 0.86627(12) 0.37239(10) 0.0347(3) Uani 1 1 d . . . . .
H012 H 0.563199 0.928256 0.338001 0.042 Uiso 1 1 calc R U . . .
C010 C 0.56183(9) 0.67300(11) 0.38488(9) 0.0302(3) Uani 1 1 d . . . . .
H010 H 0.547397 0.604875 0.358155 0.036 Uiso 1 1 calc R U . . .
C022 C 0.83306(9) 0.16108(11) 0.64318(9) 0.0311(3) Uani 1 1 d . . . . .
H022 H 0.815471 0.223271 0.608284 0.037 Uiso 1 1 calc R U . . .
C008 C 0.62212(9) 0.49118(11) 0.66135(9) 0.0287(3) Uani 1 1 d . . . . .
H008 H 0.616516 0.492957 0.713578 0.034 Uiso 1 1 calc R U . . .
C025 C 0.88367(9) -0.02287(11) 0.74634(9) 0.0307(3) Uani 1 1 d . . . . .
H025 H 0.900070 -0.085208 0.781159 0.037 Uiso 1 1 calc R U . . .
C002 C 0.61983(9) 0.32874(10) 0.88210(8) 0.0268(3) Uani 1 1 d . . . . .
C004 C 0.65811(9) 0.39489(10) 0.55934(9) 0.0290(3) Uani 1 1 d . . . . .
H004 H 0.676413 0.331490 0.542354 0.035 Uiso 1 1 calc R U . . .
C020 C 0.73620(9) 0.05719(10) 0.85159(9) 0.0282(3) Uani 1 1 d . . . . .
H020 H 0.772342 0.071438 0.910272 0.034 Uiso 1 1 calc R U . . .
C005 C 0.63899(9) 0.48667(11) 0.50696(9) 0.0297(3) Uani 1 1 d . . . . .
H005 H 0.644594 0.484400 0.454735 0.036 Uiso 1 1 calc R U . . .
C009 C 0.59509(8) 0.68059(10) 0.47547(9) 0.0273(3) Uani 1 1 d . . . . .
C017 C 0.62833(9) 0.01429(11) 0.68164(9) 0.0311(3) Uani 1 1 d . . . . .
H017 H 0.590851 0.001892 0.623044 0.037 Uiso 1 1 calc R U . . .
C006 C 0.61159(8) 0.58215(10) 0.53069(9) 0.0271(3) Uani 1 1 d . . . . .
C018 C 0.65376(10) -0.07023(11) 0.74117(10) 0.0338(3) Uani 1 1 d . . . . .
H018 H 0.634661 -0.141018 0.723378 0.041 Uiso 1 1 calc R U . . .
C001 C 0.88506(9) 0.20963(10) 0.99347(9) 0.0267(3) Uani 1 1 d . . . . .
C011 C 0.54976(9) 0.76500(12) 0.33359(10) 0.0335(3) Uani 1 1 d . . . . .
H011 H 0.527305 0.758505 0.272840 0.040 Uiso 1 1 calc R U . . .
C026 C 0.87800(9) 0.07474(11) 0.78324(9) 0.0293(3) Uani 1 1 d . . . . .
H026 H 0.891706 0.078909 0.842775 0.035 Uiso 1 1 calc R U . . .
C028 C 0.86075(10) 0.45035(11) 0.79535(9) 0.0357(3) Uani 1 1 d . . . . .
C014 C 0.61543(10) 0.78342(11) 0.51323(10) 0.0325(3) Uani 1 1 d . . . . .
H014 H 0.637330 0.790510 0.573887 0.039 Uiso 1 1 calc R U . . .
C013 C 0.60367(11) 0.87541(11) 0.46214(10) 0.0366(3) Uani 1 1 d . . . . .
H013 H 0.617906 0.943743 0.488529 0.044 Uiso 1 1 calc R U . . .
C023 C 0.84058(9) 0.06287(12) 0.60727(9) 0.0328(3) Uani 1 1 d . . . . .
H023 H 0.828783 0.059391 0.548172 0.039 Uiso 1 1 calc R U . . .
C027 C 0.88005(10) 0.35122(12) 0.76218(9) 0.0337(3) Uani 1 1 d . . . . .
H027 H 0.919384 0.349120 0.738277 0.040 Uiso 1 1 calc R U . . .
C019 C 0.70785(9) -0.04797(11) 0.82729(9) 0.0314(3) Uani 1 1 d . . . . .
H019 H 0.725210 -0.103518 0.868929 0.038 Uiso 1 1 calc R U . . .
C032 C 0.77572(11) 0.52513(11) 0.85486(10) 0.0389(3) Uani 1 1 d . . . . .
H032 H 0.733519 0.517632 0.874678 0.047 Uiso 1 1 calc R U . . .
C031 C 0.81270(14) 0.62601(13) 0.85899(12) 0.0524(5) Uani 1 1 d . . . . .
H031 H 0.794280 0.685970 0.879950 0.063 Uiso 1 1 calc R U . . .
C029 C 0.90098(13) 0.54888(14) 0.79936(12) 0.0502(4) Uani 1 1 d . . . . .
H029 H 0.943746 0.554814 0.780183 0.060 Uiso 1 1 calc R U . . .
C030 C 0.87650(15) 0.63796(14) 0.83226(14) 0.0585(5) Uani 1 1 d . . . . .
H030 H 0.902828 0.705308 0.836323 0.070 Uiso 1 1 calc R U . . .
C1A C 0.8697(7) -0.1357(5) 0.6170(7) 0.0324(14) Uani 0.56(3) 1 d DG . P A 1
C2A C 0.8299(7) -0.2248(7) 0.6345(6) 0.0428(14) Uani 0.56(3) 1 d G . P A 1
H2A H 0.796382 -0.215162 0.664594 0.051 Uiso 0.56(3) 1 calc R U P A 1
C3A C 0.8401(7) -0.3285(5) 0.6069(7) 0.0477(14) Uani 0.56(3) 1 d G . P A 1
H3A H 0.813401 -0.388139 0.618603 0.057 Uiso 0.56(3) 1 calc R U P A 1
C4A C 0.8901(7) -0.3429(6) 0.5619(7) 0.0422(16) Uani 0.56(3) 1 d G . P A 1
H4A H 0.896957 -0.412268 0.543487 0.051 Uiso 0.56(3) 1 calc R U P A 1
C5A C 0.9300(6) -0.2537(9) 0.5445(5) 0.0413(15) Uani 0.56(3) 1 d G . P A 1
H5A H 0.963493 -0.263420 0.514360 0.050 Uiso 0.56(3) 1 calc R U P A 1
C6A C 0.9198(7) -0.1501(6) 0.5720(7) 0.0371(11) Uani 0.56(3) 1 d G . P A 1
H6A H 0.946475 -0.090442 0.560350 0.044 Uiso 0.56(3) 1 calc R U P A 1
C1B C 0.8803(9) -0.1368(6) 0.6259(9) 0.0315(15) Uani 0.44(3) 1 d DG . P A 2
C2B C 0.8458(9) -0.2355(8) 0.6358(7) 0.0343(15) Uani 0.44(3) 1 d G . P A 2
H2B H 0.813901 -0.238454 0.668067 0.041 Uiso 0.44(3) 1 calc R U P A 2
C3B C 0.8590(10) -0.3297(6) 0.5975(7) 0.0431(19) Uani 0.44(3) 1 d G . P A 2
H3B H 0.835928 -0.395676 0.604156 0.052 Uiso 0.44(3) 1 calc R U P A 2
C4B C 0.9067(9) -0.3252(10) 0.5493(7) 0.042(2) Uani 0.44(3) 1 d G . P A 2
H4B H 0.915567 -0.388198 0.523722 0.050 Uiso 0.44(3) 1 calc R U P A 2
C5B C 0.9413(8) -0.2265(13) 0.5394(8) 0.0479(18) Uani 0.44(3) 1 d G . P A 2
H5B H 0.973182 -0.223499 0.507198 0.058 Uiso 0.44(3) 1 calc R U P A 2
C6B C 0.9281(9) -0.1323(9) 0.5777(9) 0.0468(19) Uani 0.44(3) 1 d G . P A 2
H6B H 0.951156 -0.066276 0.571108 0.056 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 90.49(5) . . ?
N002 Fe01 N006 94.78(5) . . ?
N001 Fe01 N006 91.39(5) . . ?
N002 Fe01 N004 175.43(5) . . ?
N001 Fe01 N004 91.23(5) . . ?
N006 Fe01 N004 80.95(5) . . ?
N002 Fe01 N003 92.24(5) . . ?
N001 Fe01 N003 172.10(4) . . ?
N006 Fe01 N003 95.76(5) . . ?
N004 Fe01 N003 86.60(5) . . ?
N002 Fe01 N005 89.93(5) . . ?
N001 Fe01 N005 91.33(5) . . ?
N006 Fe01 N005 174.54(5) . . ?
N004 Fe01 N005 94.26(5) . . ?
N003 Fe01 N005 81.27(4) . . ?
C020 N005 C016 117.60(11) . . ?
C020 N005 Fe01 128.70(9) . . ?
C016 N005 Fe01 113.60(8) . . ?
C032 N006 C028 118.44(13) . . ?
C032 N006 Fe01 127.20(12) . . ?
C028 N006 Fe01 114.35(9) . . ?
C015 N003 C003 117.55(11) . . ?
C015 N003 Fe01 114.55(9) . . ?
C003 N003 Fe01 127.39(8) . . ?
C027 N004 C021 118.92(12) . . ?
C027 N004 Fe01 115.42(10) . . ?
C021 N004 Fe01 125.20(9) . . ?
C002 N002 Fe01 168.43(11) . . ?
C001 N001 Fe01 162.63(11) . . ?
N003 C015 C016 116.60(12) . . ?
N005 C016 C017 122.79(12) . . ?
N005 C016 C015 113.33(11) . . ?
C017 C016 C015 123.87(12) . . ?
C004 C003 C008 119.98(12) . . ?
C004 C003 N003 120.22(12) . . ?
C008 C003 N003 119.80(12) . . ?
C026 C021 C022 120.48(13) . . ?
C026 C021 N004 119.49(12) . . ?
C022 C021 N004 119.95(12) . . ?
C023 C024 C025 118.57(13) . . ?
C023 C024 C1B 123.8(5) . . ?
C025 C024 C1B 117.5(5) . . ?
C023 C024 C1A 119.5(4) . . ?
C025 C024 C1A 121.9(4) . . ?
C008 C007 C006 121.11(12) . . ?
C013 C012 C011 119.73(13) . . ?
C011 C010 C009 121.07(13) . . ?
C021 C022 C023 119.65(13) . . ?
C003 C008 C007 119.73(12) . . ?
C026 C025 C024 121.31(13) . . ?
N002 C002 S002 179.53(13) . . ?
C003 C004 C005 119.90(12) . . ?
N005 C020 C019 122.59(12) . . ?
C004 C005 C006 121.23(13) . . ?
C010 C009 C014 118.03(12) . . ?
C010 C009 C006 121.20(12) . . ?
C014 C009 C006 120.73(12) . . ?
C016 C017 C018 118.85(12) . . ?
C005 C006 C007 118.04(12) . . ?
C005 C006 C009 120.20(12) . . ?
C007 C006 C009 121.74(12) . . ?
C019 C018 C017 118.66(12) . . ?
N001 C001 S001 177.02(12) . . ?
C012 C011 C010 120.00(14) . . ?
C025 C026 C021 119.28(13) . . ?
N006 C028 C029 122.53(15) . . ?
N006 C028 C027 113.33(12) . . ?
C029 C028 C027 124.14(16) . . ?
C013 C014 C009 121.00(14) . . ?
C012 C013 C014 120.16(13) . . ?
C022 C023 C024 120.69(13) . . ?
N004 C027 C028 115.86(14) . . ?
C018 C019 C020 119.48(12) . . ?
N006 C032 C031 121.49(18) . . ?
C030 C031 C032 120.05(17) . . ?
C030 C029 C028 118.56(19) . . ?
C031 C030 C029 118.89(16) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 117.0(6) . . ?
C6A C1A C024 122.6(5) . . ?
C3A C2A C1A 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 124.7(7) . . ?
C6B C1B C024 115.1(7) . . ?
C1B C2B C3B 120.0 . . ?
C4B C3B C2B 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 1.9274(13) . ?
Fe01 N001 1.9360(11) . ?
Fe01 N006 1.9438(11) . ?
Fe01 N004 1.9529(12) . ?
Fe01 N003 1.9554(11) . ?
Fe01 N005 1.9567(10) . ?
S002 C002 1.6257(15) . ?
S001 C001 1.6253(14) . ?
N005 C020 1.3313(16) . ?
N005 C016 1.3477(16) . ?
N006 C032 1.3323(19) . ?
N006 C028 1.346(2) . ?
N003 C015 1.2811(16) . ?
N003 C003 1.4238(15) . ?
N004 C027 1.2770(18) . ?
N004 C021 1.4220(17) . ?
N002 C002 1.1545(19) . ?
N001 C001 1.1487(18) . ?
C015 C016 1.4385(17) . ?
C016 C017 1.3744(17) . ?
C003 C004 1.3738(19) . ?
C003 C008 1.3810(18) . ?
C021 C026 1.3786(18) . ?
C021 C022 1.3787(19) . ?
C024 C023 1.382(2) . ?
C024 C025 1.386(2) . ?
C024 C1B 1.478(7) . ?
C024 C1A 1.482(5) . ?
C007 C008 1.3817(18) . ?
C007 C006 1.3858(19) . ?
C012 C013 1.374(2) . ?
C012 C011 1.376(2) . ?
C010 C011 1.3817(19) . ?
C010 C009 1.3851(19) . ?
C022 C023 1.3793(19) . ?
C025 C026 1.3722(19) . ?
C004 C005 1.3797(18) . ?
C020 C019 1.3759(18) . ?
C005 C006 1.3853(18) . ?
C009 C014 1.3867(18) . ?
C009 C006 1.4752(17) . ?
C017 C018 1.3759(19) . ?
C018 C019 1.372(2) . ?
C028 C029 1.380(2) . ?
C028 C027 1.437(2) . ?
C014 C013 1.3802(19) . ?
C032 C031 1.379(2) . ?
C031 C030 1.369(3) . ?
C029 C030 1.373(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 . ?
