#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/22/2312208.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_2312208
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                 115.8563(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.36550(10)
_cell_length_b                   12.24700(10)
_cell_length_c                   16.90550(10)
_cell_measurement_reflns_used    18950
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.81
_cell_measurement_theta_min      1.884
_cell_volume                     3235.45(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 0.940
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.63582
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.940
_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            24218
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        22.426
_diffrn_reflns_theta_max         25.079
_diffrn_reflns_theta_min         1.890
_exptl_absorpt_coefficient_mu    0.465
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0052(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   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7553
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0328
_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)+(0.0496P)²+0.9301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7025
_reflns_number_total             7553
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_162K.cif
_cod_data_source_block           SC2_162K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312208
_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 0.75481(2) 0.28961(2) 0.81418(2) 0.02886(7) Uani 1 1 d . . . . .
S002 S 0.54610(2) 0.33197(3) 0.91710(2) 0.03737(10) Uani 1 1 d . . . . .
S001 S 0.94765(3) 0.13772(3) 1.07854(3) 0.04314(11) Uani 1 1 d . . . . .
N005 N 0.71372(7) 0.13850(9) 0.79464(7) 0.0288(2) Uani 1 1 d . . . . .
N006 N 0.79800(9) 0.43772(9) 0.82378(8) 0.0372(3) Uani 1 1 d . . . . .
N003 N 0.66950(7) 0.30262(9) 0.69166(7) 0.0300(2) Uani 1 1 d . . . . .
N004 N 0.83871(8) 0.26630(9) 0.76759(8) 0.0324(2) Uani 1 1 d . . . . .
N002 N 0.67190(8) 0.32502(10) 0.85759(8) 0.0372(3) Uani 1 1 d . . . . .
N001 N 0.83906(8) 0.25513(10) 0.93218(8) 0.0343(2) Uani 1 1 d . . . . .
C015 C 0.63562(9) 0.21199(10) 0.65523(9) 0.0322(3) Uani 1 1 d . . . . .
H015 H 0.597796 0.207900 0.595923 0.039 Uiso 1 1 calc R U . . .
C016 C 0.65904(9) 0.11690(11) 0.71069(9) 0.0310(3) Uani 1 1 d . . . . .
C003 C 0.64996(9) 0.39694(11) 0.63735(9) 0.0311(3) Uani 1 1 d . . . . .
C021 C 0.85085(9) 0.16684(11) 0.73098(9) 0.0326(3) Uani 1 1 d . . . . .
C024 C 0.86581(9) -0.02958(12) 0.65810(10) 0.0357(3) Uani 1 1 d D . . . .
C007 C 0.60277(10) 0.58214(11) 0.60877(9) 0.0358(3) Uani 1 1 d . . . . .
H007 H 0.583245 0.644850 0.625252 0.043 Uiso 1 1 calc R U . . .
C012 C 0.57137(11) 0.86612(13) 0.37297(11) 0.0425(3) Uani 1 1 d . . . . .
H012 H 0.563860 0.928060 0.338546 0.051 Uiso 1 1 calc R U . . .
C010 C 0.56199(10) 0.67292(12) 0.38566(10) 0.0367(3) Uani 1 1 d . . . . .
H010 H 0.547551 0.604750 0.358961 0.044 Uiso 1 1 calc R U . . .
C022 C 0.83241(10) 0.16161(12) 0.64309(10) 0.0374(3) Uani 1 1 d . . . . .
H022 H 0.814544 0.223797 0.608177 0.045 Uiso 1 1 calc R U . . .
C008 C 0.62207(9) 0.49103(11) 0.66187(9) 0.0344(3) Uani 1 1 d . . . . .
H008 H 0.616329 0.492895 0.714036 0.041 Uiso 1 1 calc R U . . .
C025 C 0.88365(9) -0.02236(12) 0.74620(10) 0.0368(3) Uani 1 1 d . . . . .
H025 H 0.900293 -0.084706 0.781035 0.044 Uiso 1 1 calc R U . . .
C002 C 0.61998(9) 0.32810(10) 0.88268(8) 0.0321(3) Uani 1 1 d . . . . .
C004 C 0.65815(10) 0.39467(11) 0.55993(9) 0.0346(3) Uani 1 1 d . . . . .
H004 H 0.676482 0.331364 0.542923 0.042 Uiso 1 1 calc R U . . .
C020 C 0.73608(9) 0.05601(11) 0.85165(9) 0.0339(3) Uani 1 1 d . . . . .
H020 H 0.772436 0.069996 0.910297 0.041 Uiso 1 1 calc R U . . .
C005 C 0.63910(10) 0.48654(11) 0.50776(9) 0.0358(3) Uani 1 1 d . . . . .
H005 H 0.644628 0.484368 0.455490 0.043 Uiso 1 1 calc R U . . .
C009 C 0.59547(9) 0.68058(11) 0.47621(9) 0.0332(3) Uani 1 1 d . . . . .
C017 C 0.62787(10) 0.01404(12) 0.68201(10) 0.0384(3) Uani 1 1 d . . . . .
H017 H 0.590252 0.001866 0.623452 0.046 Uiso 1 1 calc R U . . .
C006 C 0.61187(9) 0.58212(11) 0.53152(9) 0.0326(3) Uani 1 1 d . . . . .
C018 C 0.65327(11) -0.07075(12) 0.74145(11) 0.0409(3) Uani 1 1 d . . . . .
H018 H 0.633909 -0.141449 0.723663 0.049 Uiso 1 1 calc R U . . .
C001 C 0.88464(9) 0.20889(11) 0.99398(9) 0.0323(3) Uani 1 1 d . . . . .
C011 C 0.54967(10) 0.76493(13) 0.33430(10) 0.0409(3) Uani 1 1 d . . . . .
H011 H 0.526662 0.758427 0.273474 0.049 Uiso 1 1 calc R U . . .
C026 C 0.87725(9) 0.07491(12) 0.78301(9) 0.0350(3) Uani 1 1 d . . . . .
H026 H 0.890591 0.078833 0.842524 0.042 Uiso 1 1 calc R U . . .
C028 C 0.85881(11) 0.45066(13) 0.79527(10) 0.0441(4) Uani 1 1 d . . . . .
C014 C 0.61610(11) 0.78319(12) 0.51392(11) 0.0400(3) Uani 1 1 d . . . . .
H014 H 0.638308 0.790292 0.574642 0.048 Uiso 1 1 calc R U . . .
C013 C 0.60419(12) 0.87515(12) 0.46268(12) 0.0449(4) Uani 1 1 d . . . . .
H013 H 0.618452 0.943516 0.489069 0.054 Uiso 1 1 calc R U . . .
C023 C 0.84056(10) 0.06384(13) 0.60724(10) 0.0400(3) Uani 1 1 d . . . . .
H023 H 0.828953 0.060603 0.548134 0.048 Uiso 1 1 calc R U . . .
C027 C 0.87824(11) 0.35169(13) 0.76192(10) 0.0414(3) Uani 1 1 d . . . . .
H027 H 0.917136 0.349942 0.737729 0.050 Uiso 1 1 calc R U . . .
C019 C 0.70765(10) -0.04878(12) 0.82733(10) 0.0382(3) Uani 1 1 d . . . . .
H019 H 0.725170 -0.104493 0.868868 0.046 Uiso 1 1 calc R U . . .
C032 C 0.77479(12) 0.52450(13) 0.85611(11) 0.0477(4) Uani 1 1 d . . . . .
H032 H 0.733281 0.516621 0.876521 0.057 Uiso 1 1 calc R U . . .
C031 C 0.81119(16) 0.62553(14) 0.85982(14) 0.0649(6) Uani 1 1 d . . . . .
H031 H 0.793059 0.685274 0.881231 0.078 Uiso 1 1 calc R U . . .
C029 C 0.89810(15) 0.54931(15) 0.79849(14) 0.0618(5) Uani 1 1 d . . . . .
H029 H 0.939979 0.555740 0.778438 0.074 Uiso 1 1 calc R U . . .
C030 C 0.87380(18) 0.63832(16) 0.83218(16) 0.0734(7) Uani 1 1 d . . . . .
H030 H 0.899574 0.705936 0.836040 0.088 Uiso 1 1 calc R U . . .
C1A C 0.8711(7) -0.1345(4) 0.6165(7) 0.0382(13) Uani 0.58(3) 1 d DG . P A 1
C2A C 0.8309(7) -0.2240(7) 0.6328(6) 0.0530(15) Uani 0.58(3) 1 d G . P A 1
H2A H 0.796869 -0.214737 0.662186 0.064 Uiso 0.58(3) 1 calc R U P A 1
C3A C 0.8416(7) -0.3275(5) 0.6052(6) 0.0598(16) Uani 0.58(3) 1 d G . P A 1
H3A H 0.814669 -0.387351 0.616077 0.072 Uiso 0.58(3) 1 calc R U P A 1
C4A C 0.8924(7) -0.3414(6) 0.5612(6) 0.0536(17) Uani 0.58(3) 1 d G . P A 1
H4A H 0.899540 -0.410581 0.542766 0.064 Uiso 0.58(3) 1 calc R U P A 1
C5A C 0.9326(6) -0.2519(9) 0.5450(6) 0.0530(16) Uani 0.58(3) 1 d G . P A 1
H5A H 0.966611 -0.261198 0.515563 0.064 Uiso 0.58(3) 1 calc R U P A 1
C6A C 0.9219(7) -0.1485(6) 0.5726(7) 0.0464(12) Uani 0.58(3) 1 d G . P A 1
H6A H 0.948811 -0.088582 0.561671 0.056 Uiso 0.58(3) 1 calc R U P A 1
C1B C 0.8819(9) -0.1354(7) 0.6267(9) 0.0393(17) Uani 0.42(3) 1 d DG . P A 2
C2B C 0.8482(9) -0.2353(8) 0.6351(7) 0.0432(17) Uani 0.42(3) 1 d G . P A 2
H2B H 0.816172 -0.240156 0.666941 0.052 Uiso 0.42(3) 1 calc R U P A 2
C3B C 0.8625(10) -0.3280(6) 0.5959(7) 0.055(2) Uani 0.42(3) 1 d G . P A 2
H3B H 0.840018 -0.394871 0.601566 0.067 Uiso 0.42(3) 1 calc R U P A 2
C4B C 0.9105(9) -0.3208(10) 0.5483(7) 0.053(2) Uani 0.42(3) 1 d G . P A 2
H4B H 0.920028 -0.382794 0.522142 0.063 Uiso 0.42(3) 1 calc R U P A 2
C5B C 0.9441(8) -0.2208(13) 0.5399(8) 0.057(2) Uani 0.42(3) 1 d G . P A 2
H5B H 0.976192 -0.216002 0.508092 0.068 Uiso 0.42(3) 1 calc R U P A 2
C6B C 0.9298(9) -0.1281(10) 0.5791(10) 0.056(2) Uani 0.42(3) 1 d G . P A 2
H6B H 0.952347 -0.061285 0.573466 0.068 Uiso 0.42(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 90.63(5) . . ?
N002 Fe01 N006 94.78(6) . . ?
N001 Fe01 N006 91.54(5) . . ?
N002 Fe01 N004 175.31(5) . . ?
N001 Fe01 N004 91.27(5) . . ?
N006 Fe01 N004 80.89(5) . . ?
N002 Fe01 N003 92.19(5) . . ?
N001 Fe01 N003 172.01(5) . . ?
N006 Fe01 N003 95.67(5) . . ?
N004 Fe01 N003 86.49(5) . . ?
N002 Fe01 N005 89.95(5) . . ?
N001 Fe01 N005 91.36(5) . . ?
N006 Fe01 N005 174.42(5) . . ?
N004 Fe01 N005 94.29(5) . . ?
N003 Fe01 N005 81.18(5) . . ?
C020 N005 C016 117.59(12) . . ?
C020 N005 Fe01 128.66(9) . . ?
C016 N005 Fe01 113.65(9) . . ?
C032 N006 C028 118.44(14) . . ?
C032 N006 Fe01 127.08(13) . . ?
C028 N006 Fe01 114.47(10) . . ?
C015 N003 C003 117.60(11) . . ?
C015 N003 Fe01 114.51(9) . . ?
C003 N003 Fe01 127.36(9) . . ?
C027 N004 C021 118.79(13) . . ?
C027 N004 Fe01 115.46(11) . . ?
C021 N004 Fe01 125.30(9) . . ?
C002 N002 Fe01 168.82(12) . . ?
C001 N001 Fe01 162.98(11) . . ?
N003 C015 C016 116.63(12) . . ?
N005 C016 C017 122.74(13) . . ?
N005 C016 C015 113.41(12) . . ?
C017 C016 C015 123.84(12) . . ?
C004 C003 C008 119.80(12) . . ?
C004 C003 N003 120.19(12) . . ?
C008 C003 N003 120.01(12) . . ?
C022 C021 C026 120.42(13) . . ?
C022 C021 N004 119.99(13) . . ?
C026 C021 N004 119.52(13) . . ?
C023 C024 C025 118.51(14) . . ?
C023 C024 C1B 124.2(5) . . ?
C025 C024 C1B 117.1(5) . . ?
C023 C024 C1A 119.3(4) . . ?
C025 C024 C1A 122.2(4) . . ?
C008 C007 C006 121.30(13) . . ?
C013 C012 C011 119.59(14) . . ?
C011 C010 C009 121.03(14) . . ?
C023 C022 C021 119.66(14) . . ?
C007 C008 C003 119.81(13) . . ?
C026 C025 C024 121.27(14) . . ?
N002 C002 S002 179.42(14) . . ?
C003 C004 C005 119.75(13) . . ?
N005 C020 C019 122.64(13) . . ?
C004 C005 C006 121.41(13) . . ?
C010 C009 C014 118.09(14) . . ?
C010 C009 C006 121.17(13) . . ?
C014 C009 C006 120.70(13) . . ?
C016 C017 C018 118.86(13) . . ?
C007 C006 C005 117.91(12) . . ?
C007 C006 C009 121.91(12) . . ?
C005 C006 C009 120.17(13) . . ?
C019 C018 C017 118.60(13) . . ?
N001 C001 S001 177.07(13) . . ?
C012 C011 C010 120.08(15) . . ?
C025 C026 C021 119.37(13) . . ?
N006 C028 C029 122.76(17) . . ?
N006 C028 C027 113.30(13) . . ?
C029 C028 C027 123.94(18) . . ?
C013 C014 C009 120.94(15) . . ?
C012 C013 C014 120.27(15) . . ?
C022 C023 C024 120.76(14) . . ?
N004 C027 C028 115.79(15) . . ?
C018 C019 C020 119.54(13) . . ?
N006 C032 C031 121.3(2) . . ?
C030 C031 C032 120.31(19) . . ?
C028 C029 C030 118.3(2) . . ?
C031 C030 C029 118.89(18) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 116.6(5) . . ?
C6A C1A C024 122.9(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 125.7(7) . . ?
C6B C1B C024 114.1(8) . . ?
C3B C2B C1B 120.0 . . ?
C2B C3B C4B 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 1.9290(14) . ?
Fe01 N001 1.9371(12) . ?
Fe01 N006 1.9425(12) . ?
Fe01 N004 1.9558(13) . ?
Fe01 N003 1.9580(11) . ?
Fe01 N005 1.9589(11) . ?
S002 C002 1.6241(16) . ?
S001 C001 1.6236(15) . ?
N005 C020 1.3318(17) . ?
N005 C016 1.3456(17) . ?
N006 C032 1.335(2) . ?
N006 C028 1.348(2) . ?
N003 C015 1.2812(17) . ?
N003 C003 1.4214(16) . ?
N004 C027 1.2773(19) . ?
N004 C021 1.4231(18) . ?
N002 C002 1.152(2) . ?
N001 C001 1.1478(19) . ?
C015 C016 1.4379(18) . ?
C016 C017 1.3734(18) . ?
C003 C004 1.377(2) . ?
C003 C008 1.3818(19) . ?
C021 C022 1.378(2) . ?
C021 C026 1.3784(19) . ?
C024 C023 1.383(2) . ?
C024 C025 1.385(2) . ?
C024 C1B 1.473(7) . ?
C024 C1A 1.487(5) . ?
C007 C008 1.3787(19) . ?
C007 C006 1.382(2) . ?
C012 C013 1.372(2) . ?
C012 C011 1.375(2) . ?
C010 C011 1.381(2) . ?
C010 C009 1.383(2) . ?
C022 C023 1.377(2) . ?
C025 C026 1.371(2) . ?
C004 C005 1.3780(19) . ?
C020 C019 1.3722(19) . ?
C005 C006 1.3859(19) . ?
C009 C014 1.384(2) . ?
C009 C006 1.4756(18) . ?
C017 C018 1.377(2) . ?
C018 C019 1.370(2) . ?
C028 C029 1.377(2) . ?
C028 C027 1.438(2) . ?
C014 C013 1.380(2) . ?
C032 C031 1.378(3) . ?
C031 C030 1.367(4) . ?
C029 C030 1.379(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 . ?
