#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312170.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_2312170
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                 115.8588(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.34210(10)
_cell_length_b                   12.24660(10)
_cell_length_c                   16.90620(10)
_cell_measurement_reflns_used    19321
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.003
_cell_measurement_theta_min      1.894
_cell_volume                     3231.05(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_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  0.0329
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.971
_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            24190
_diffrn_reflns_point_group_measured_fraction_full 0.971
_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         1.891
_exptl_absorpt_coefficient_mu    0.465
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0036(5)
_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   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7531
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0315
_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)+(0.0492P)²+0.9437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0932
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7012
_reflns_number_total             7531
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_150K.cif
_cod_data_source_block           SC2_150K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312170
_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 0.75491(2) 0.28971(2) 0.81401(2) 0.02717(7) Uani 1 1 d . . . . .
S002 S 0.54603(2) 0.33198(3) 0.91710(2) 0.03530(9) Uani 1 1 d . . . . .
S001 S 0.94764(3) 0.13784(3) 1.07848(3) 0.04060(10) Uani 1 1 d . . . . .
N005 N 0.71379(7) 0.13867(9) 0.79467(7) 0.0273(2) Uani 1 1 d . . . . .
N006 N 0.79825(8) 0.43777(9) 0.82354(8) 0.0352(3) Uani 1 1 d . . . . .
N003 N 0.66957(7) 0.30270(9) 0.69151(7) 0.0286(2) Uani 1 1 d . . . . .
N004 N 0.83899(7) 0.26616(9) 0.76758(7) 0.0304(2) Uani 1 1 d . . . . .
N002 N 0.67183(8) 0.32502(10) 0.85738(8) 0.0350(3) Uani 1 1 d . . . . .
N001 N 0.83911(8) 0.25540(10) 0.93200(8) 0.0328(2) Uani 1 1 d . . . . .
C015 C 0.63562(9) 0.21207(10) 0.65513(9) 0.0307(3) Uani 1 1 d . . . . .
H015 H 0.597718 0.207952 0.595829 0.037 Uiso 1 1 calc R U . . .
C016 C 0.65911(9) 0.11693(11) 0.71066(9) 0.0293(3) Uani 1 1 d . . . . .
C003 C 0.64992(9) 0.39701(10) 0.63702(9) 0.0297(3) Uani 1 1 d . . . . .
C021 C 0.85094(9) 0.16687(11) 0.73098(9) 0.0309(3) Uani 1 1 d . . . . .
C024 C 0.86567(9) -0.02985(12) 0.65805(10) 0.0340(3) Uani 1 1 d D . . . .
C007 C 0.60263(9) 0.58220(11) 0.60870(9) 0.0338(3) Uani 1 1 d . . . . .
H007 H 0.582998 0.644855 0.625162 0.041 Uiso 1 1 calc R U . . .
C012 C 0.57114(11) 0.86617(12) 0.37287(11) 0.0403(3) Uani 1 1 d . . . . .
H012 H 0.563318 0.928160 0.338427 0.048 Uiso 1 1 calc R U . . .
C010 C 0.56206(9) 0.67305(12) 0.38554(10) 0.0346(3) Uani 1 1 d . . . . .
H010 H 0.547744 0.604892 0.358794 0.042 Uiso 1 1 calc R U . . .
C022 C 0.83260(10) 0.16137(12) 0.64313(10) 0.0360(3) Uani 1 1 d . . . . .
H022 H 0.814892 0.223546 0.608180 0.043 Uiso 1 1 calc R U . . .
C008 C 0.62211(9) 0.49095(11) 0.66174(9) 0.0324(3) Uani 1 1 d . . . . .
H008 H 0.616521 0.492687 0.713997 0.039 Uiso 1 1 calc R U . . .
C025 C 0.88357(9) -0.02254(12) 0.74623(9) 0.0347(3) Uani 1 1 d . . . . .
H025 H 0.900065 -0.084921 0.781042 0.042 Uiso 1 1 calc R U . . .
C002 C 0.61984(9) 0.32808(10) 0.88248(8) 0.0300(3) Uani 1 1 d . . . . .
C004 C 0.65807(10) 0.39474(11) 0.55991(9) 0.0330(3) Uani 1 1 d . . . . .
H004 H 0.676369 0.331351 0.542950 0.040 Uiso 1 1 calc R U . . .
C020 C 0.73616(9) 0.05641(11) 0.85171(9) 0.0321(3) Uani 1 1 d . . . . .
H020 H 0.772441 0.070506 0.910376 0.038 Uiso 1 1 calc R U . . .
C005 C 0.63909(10) 0.48650(11) 0.50755(9) 0.0340(3) Uani 1 1 d . . . . .
H005 H 0.644682 0.484246 0.455314 0.041 Uiso 1 1 calc R U . . .
C009 C 0.59523(9) 0.68051(11) 0.47600(9) 0.0311(3) Uani 1 1 d . . . . .
C017 C 0.62806(10) 0.01403(11) 0.68201(10) 0.0363(3) Uani 1 1 d . . . . .
H017 H 0.590527 0.001811 0.623413 0.044 Uiso 1 1 calc R U . . .
C006 C 0.61183(9) 0.58206(11) 0.53138(9) 0.0309(3) Uani 1 1 d . . . . .
C018 C 0.65333(10) -0.07065(12) 0.74131(10) 0.0384(3) Uani 1 1 d . . . . .
H018 H 0.633971 -0.141348 0.723500 0.046 Uiso 1 1 calc R U . . .
C001 C 0.88473(9) 0.20911(11) 0.99382(9) 0.0305(3) Uani 1 1 d . . . . .
C011 C 0.54983(10) 0.76499(13) 0.33421(10) 0.0384(3) Uani 1 1 d . . . . .
H011 H 0.527143 0.758455 0.273413 0.046 Uiso 1 1 calc R U . . .
C026 C 0.87741(9) 0.07489(12) 0.78313(9) 0.0334(3) Uani 1 1 d . . . . .
H026 H 0.890943 0.078901 0.842676 0.040 Uiso 1 1 calc R U . . .
C028 C 0.85922(11) 0.45048(12) 0.79533(10) 0.0414(3) Uani 1 1 d . . . . .
C014 C 0.61595(11) 0.78341(11) 0.51378(11) 0.0381(3) Uani 1 1 d . . . . .
H014 H 0.638193 0.790479 0.574513 0.046 Uiso 1 1 calc R U . . .
C013 C 0.60407(11) 0.87528(12) 0.46272(11) 0.0421(3) Uani 1 1 d . . . . .
H013 H 0.618375 0.943637 0.489117 0.051 Uiso 1 1 calc R U . . .
C023 C 0.84060(10) 0.06353(13) 0.60730(10) 0.0377(3) Uani 1 1 d . . . . .
H023 H 0.828983 0.060268 0.548195 0.045 Uiso 1 1 calc R U . . .
C027 C 0.87852(11) 0.35142(13) 0.76202(10) 0.0388(3) Uani 1 1 d . . . . .
H027 H 0.917506 0.349622 0.737876 0.047 Uiso 1 1 calc R U . . .
C019 C 0.70777(10) -0.04854(11) 0.82738(10) 0.0356(3) Uani 1 1 d . . . . .
H019 H 0.725310 -0.104234 0.868942 0.043 Uiso 1 1 calc R U . . .
C032 C 0.77498(12) 0.52459(12) 0.85587(10) 0.0451(4) Uani 1 1 d . . . . .
H032 H 0.733372 0.516793 0.876221 0.054 Uiso 1 1 calc R U . . .
C031 C 0.81166(15) 0.62578(14) 0.85958(14) 0.0614(6) Uani 1 1 d . . . . .
H031 H 0.793503 0.685648 0.880859 0.074 Uiso 1 1 calc R U . . .
C029 C 0.89883(15) 0.54928(15) 0.79868(14) 0.0591(5) Uani 1 1 d . . . . .
H029 H 0.940920 0.555597 0.778841 0.071 Uiso 1 1 calc R U . . .
C030 C 0.87442(17) 0.63822(15) 0.83216(15) 0.0692(6) Uani 1 1 d . . . . .
H030 H 0.900303 0.705788 0.836025 0.083 Uiso 1 1 calc R U . . .
C1A C 0.8688(7) -0.1345(5) 0.6145(7) 0.0329(12) Uani 0.53(3) 1 d DG . P A 1
C2A C 0.8294(7) -0.2238(7) 0.6323(6) 0.0484(15) Uani 0.53(3) 1 d G . P A 1
H2A H 0.795505 -0.213941 0.661769 0.058 Uiso 0.53(3) 1 calc R U P A 1
C3A C 0.8407(7) -0.3277(5) 0.6060(7) 0.0559(16) Uani 0.53(3) 1 d G . P A 1
H3A H 0.814336 -0.387445 0.617919 0.067 Uiso 0.53(3) 1 calc R U P A 1
C4A C 0.8914(7) -0.3424(6) 0.5619(7) 0.0492(17) Uani 0.53(3) 1 d G . P A 1
H4A H 0.898962 -0.411979 0.544365 0.059 Uiso 0.53(3) 1 calc R U P A 1
C5A C 0.9308(6) -0.2532(9) 0.5441(6) 0.0484(16) Uani 0.53(3) 1 d G . P A 1
H5A H 0.964755 -0.263008 0.514659 0.058 Uiso 0.53(3) 1 calc R U P A 1
C6A C 0.9196(7) -0.1492(6) 0.5704(7) 0.0411(13) Uani 0.53(3) 1 d G . P A 1
H6A H 0.945926 -0.089502 0.558508 0.049 Uiso 0.53(3) 1 calc R U P A 1
C1B C 0.8831(8) -0.1362(6) 0.6283(7) 0.0341(14) Uani 0.47(3) 1 d DG . P A 2
C2B C 0.8479(8) -0.2351(7) 0.6363(6) 0.0401(15) Uani 0.47(3) 1 d G . P A 2
H2B H 0.815677 -0.238916 0.668079 0.048 Uiso 0.47(3) 1 calc R U P A 2
C3B C 0.8607(9) -0.3284(5) 0.5966(6) 0.054(2) Uani 0.47(3) 1 d G . P A 2
H3B H 0.837041 -0.394574 0.601951 0.064 Uiso 0.47(3) 1 calc R U P A 2
C4B C 0.9087(9) -0.3227(9) 0.5491(7) 0.051(2) Uani 0.47(3) 1 d G . P A 2
H4B H 0.917311 -0.385118 0.522562 0.061 Uiso 0.47(3) 1 calc R U P A 2
C5B C 0.9440(8) -0.2238(13) 0.5411(7) 0.0550(18) Uani 0.47(3) 1 d G . P A 2
H5B H 0.976215 -0.220005 0.509301 0.066 Uiso 0.47(3) 1 calc R U P A 2
C6B C 0.9312(8) -0.1305(9) 0.5807(8) 0.0515(18) Uani 0.47(3) 1 d G . P A 2
H6B H 0.954851 -0.064346 0.575428 0.062 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 90.56(5) . . ?
N002 Fe01 N006 94.90(6) . . ?
N001 Fe01 N006 91.51(5) . . ?
N002 Fe01 N004 175.45(5) . . ?
N001 Fe01 N004 91.27(5) . . ?
N006 Fe01 N004 80.89(5) . . ?
N002 Fe01 N003 92.21(5) . . ?
N001 Fe01 N003 172.06(5) . . ?
N006 Fe01 N003 95.66(5) . . ?
N004 Fe01 N003 86.52(5) . . ?
N002 Fe01 N005 89.84(5) . . ?
N001 Fe01 N005 91.33(5) . . ?
N006 Fe01 N005 174.45(5) . . ?
N004 Fe01 N005 94.28(5) . . ?
N003 Fe01 N005 81.25(5) . . ?
C020 N005 C016 117.62(11) . . ?
C020 N005 Fe01 128.66(9) . . ?
C016 N005 Fe01 113.62(9) . . ?
C032 N006 C028 118.51(14) . . ?
C032 N006 Fe01 127.01(12) . . ?
C028 N006 Fe01 114.47(10) . . ?
C015 N003 C003 117.54(11) . . ?
C015 N003 Fe01 114.50(9) . . ?
C003 N003 Fe01 127.44(9) . . ?
C027 N004 C021 118.94(13) . . ?
C027 N004 Fe01 115.33(11) . . ?
C021 N004 Fe01 125.26(9) . . ?
C002 N002 Fe01 168.85(12) . . ?
C001 N001 Fe01 162.90(11) . . ?
N003 C015 C016 116.63(12) . . ?
N005 C016 C017 122.76(12) . . ?
N005 C016 C015 113.38(11) . . ?
C017 C016 C015 123.85(12) . . ?
C004 C003 C008 119.94(12) . . ?
C004 C003 N003 120.27(12) . . ?
C008 C003 N003 119.79(12) . . ?
C022 C021 C026 120.32(13) . . ?
C022 C021 N004 120.16(13) . . ?
C026 C021 N004 119.46(12) . . ?
C023 C024 C025 118.46(14) . . ?
C023 C024 C1B 125.1(4) . . ?
C025 C024 C1B 116.1(5) . . ?
C023 C024 C1A 118.3(4) . . ?
C025 C024 C1A 123.2(4) . . ?
C008 C007 C006 121.10(13) . . ?
C011 C012 C013 119.65(14) . . ?
C011 C010 C009 121.16(14) . . ?
C023 C022 C021 119.77(13) . . ?
C007 C008 C003 119.80(13) . . ?
C026 C025 C024 121.30(13) . . ?
N002 C002 S002 179.54(14) . . ?
C003 C004 C005 119.94(13) . . ?
N005 C020 C019 122.58(13) . . ?
C004 C005 C006 121.19(13) . . ?
C010 C009 C014 117.94(13) . . ?
C010 C009 C006 121.32(13) . . ?
C014 C009 C006 120.69(13) . . ?
C016 C017 C018 118.94(13) . . ?
C007 C006 C005 118.02(12) . . ?
C007 C006 C009 121.81(12) . . ?
C005 C006 C009 120.15(13) . . ?
C019 C018 C017 118.53(13) . . ?
N001 C001 S001 177.07(13) . . ?
C012 C011 C010 120.05(14) . . ?
C025 C026 C021 119.32(13) . . ?
N006 C028 C029 122.75(17) . . ?
N006 C028 C027 113.25(13) . . ?
C029 C028 C027 124.00(18) . . ?
C013 C014 C009 121.02(15) . . ?
C012 C013 C014 120.18(15) . . ?
C022 C023 C024 120.81(14) . . ?
N004 C027 C028 115.97(15) . . ?
C018 C019 C020 119.54(13) . . ?
N006 C032 C031 121.15(19) . . ?
C030 C031 C032 120.27(19) . . ?
C030 C029 C028 118.3(2) . . ?
C031 C030 C029 119.02(17) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 116.2(6) . . ?
C6A C1A C024 123.0(5) . . ?
C3A C2A C1A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B C024 124.9(6) . . ?
C6B C1B C024 114.7(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 1.9292(13) . ?
Fe01 N001 1.9358(12) . ?
Fe01 N006 1.9425(12) . ?
Fe01 N004 1.9555(12) . ?
Fe01 N003 1.9573(11) . ?
Fe01 N005 1.9579(11) . ?
S002 C002 1.6239(16) . ?
S001 C001 1.6243(14) . ?
N005 C020 1.3301(17) . ?
N005 C016 1.3463(17) . ?
N006 C032 1.336(2) . ?
N006 C028 1.345(2) . ?
N003 C015 1.2810(17) . ?
N003 C003 1.4230(16) . ?
N004 C027 1.2749(19) . ?
N004 C021 1.4200(17) . ?
N002 C002 1.152(2) . ?
N001 C001 1.1481(18) . ?
C015 C016 1.4391(18) . ?
C016 C017 1.3731(18) . ?
C003 C004 1.371(2) . ?
C003 C008 1.3808(19) . ?
C021 C022 1.378(2) . ?
C021 C026 1.3797(19) . ?
C024 C023 1.381(2) . ?
C024 C025 1.387(2) . ?
C024 C1B 1.474(6) . ?
C024 C1A 1.491(5) . ?
C007 C008 1.3795(19) . ?
C007 C006 1.384(2) . ?
C012 C011 1.374(2) . ?
C012 C013 1.374(2) . ?
C010 C011 1.380(2) . ?
C010 C009 1.382(2) . ?
C022 C023 1.377(2) . ?
C025 C026 1.372(2) . ?
C004 C005 1.3786(19) . ?
C020 C019 1.3738(19) . ?
C005 C006 1.3861(19) . ?
C009 C014 1.387(2) . ?
C009 C006 1.4757(18) . ?
C017 C018 1.374(2) . ?
C018 C019 1.372(2) . ?
C028 C029 1.380(2) . ?
C028 C027 1.437(2) . ?
C014 C013 1.378(2) . ?
C032 C031 1.382(2) . ?
C031 C030 1.365(4) . ?
C029 C030 1.377(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 . ?
