#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312179.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_2312179
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                 115.8597(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.31630(10)
_cell_length_b                   12.24780(10)
_cell_length_c                   16.90860(10)
_cell_measurement_reflns_used    19320
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.007
_cell_measurement_theta_min      1.885
_cell_volume                     3226.99(5)
_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  0.0314
_diffrn_reflns_av_unetI/netI     0.0300
_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       -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            24094
_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         25.079
_diffrn_reflns_theta_min         1.892
_exptl_absorpt_coefficient_mu    0.466
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0027(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   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7514
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0312
_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)+(0.0482P)²+0.9405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7033
_reflns_number_total             7514
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_144K.cif
_cod_data_source_block           SC2_144K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_cell_volume        3226.99(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312179
_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 0.75503(2) 0.28987(2) 0.81383(2) 0.02555(7) Uani 1 1 d . . . . .
S002 S 0.54598(2) 0.33206(3) 0.91713(2) 0.03319(9) Uani 1 1 d . . . . .
S001 S 0.94766(2) 0.13790(3) 1.07840(2) 0.03809(10) Uani 1 1 d . . . . .
N005 N 0.71389(7) 0.13886(8) 0.79458(7) 0.0257(2) Uani 1 1 d . . . . .
N006 N 0.79844(8) 0.43794(9) 0.82340(7) 0.0334(3) Uani 1 1 d . . . . .
N003 N 0.66961(7) 0.30271(8) 0.69145(7) 0.0269(2) Uani 1 1 d . . . . .
N004 N 0.83922(7) 0.26612(9) 0.76754(7) 0.0289(2) Uani 1 1 d . . . . .
N002 N 0.67175(8) 0.32546(10) 0.85714(8) 0.0330(2) Uani 1 1 d . . . . .
N001 N 0.83939(8) 0.25571(9) 0.93187(7) 0.0306(2) Uani 1 1 d . . . . .
C015 C 0.63565(9) 0.21209(10) 0.65488(9) 0.0291(3) Uani 1 1 d . . . . .
H015 H 0.597798 0.207949 0.595558 0.035 Uiso 1 1 calc R U . . .
C016 C 0.65923(8) 0.11708(10) 0.71055(8) 0.0275(2) Uani 1 1 d . . . . .
C003 C 0.65007(8) 0.39708(10) 0.63701(8) 0.0277(3) Uani 1 1 d . . . . .
C021 C 0.85118(9) 0.16683(11) 0.73098(9) 0.0290(3) Uani 1 1 d . . . . .
C024 C 0.86563(9) -0.03018(12) 0.65817(9) 0.0322(3) Uani 1 1 d D . . . .
C007 C 0.60261(9) 0.58229(11) 0.60865(9) 0.0317(3) Uani 1 1 d . . . . .
H007 H 0.583021 0.644967 0.625161 0.038 Uiso 1 1 calc R U . . .
C012 C 0.57116(10) 0.86614(12) 0.37277(10) 0.0377(3) Uani 1 1 d . . . . .
H012 H 0.563507 0.928101 0.338344 0.045 Uiso 1 1 calc R U . . .
C010 C 0.56191(9) 0.67303(11) 0.38530(9) 0.0327(3) Uani 1 1 d . . . . .
H010 H 0.547494 0.604878 0.358571 0.039 Uiso 1 1 calc R U . . .
C022 C 0.83271(10) 0.16133(11) 0.64313(9) 0.0336(3) Uani 1 1 d . . . . .
H022 H 0.814957 0.223490 0.608177 0.040 Uiso 1 1 calc R U . . .
C008 C 0.62207(9) 0.49109(11) 0.66161(9) 0.0305(3) Uani 1 1 d . . . . .
H008 H 0.616363 0.492816 0.713801 0.037 Uiso 1 1 calc R U . . .
C025 C 0.88371(9) -0.02270(11) 0.74628(9) 0.0330(3) Uani 1 1 d . . . . .
H025 H 0.900336 -0.085031 0.781126 0.040 Uiso 1 1 calc R U . . .
C002 C 0.61991(9) 0.32834(10) 0.88241(8) 0.0285(3) Uani 1 1 d . . . . .
C004 C 0.65812(9) 0.39470(10) 0.55961(9) 0.0309(3) Uani 1 1 d . . . . .
H004 H 0.676395 0.331302 0.542618 0.037 Uiso 1 1 calc R U . . .
C020 C 0.73614(9) 0.05665(11) 0.85173(9) 0.0302(3) Uani 1 1 d . . . . .
H020 H 0.772291 0.070848 0.910417 0.036 Uiso 1 1 calc R U . . .
C005 C 0.63904(9) 0.48648(11) 0.50726(9) 0.0322(3) Uani 1 1 d . . . . .
H005 H 0.644564 0.484225 0.454988 0.039 Uiso 1 1 calc R U . . .
C009 C 0.59526(9) 0.68063(11) 0.47583(9) 0.0294(3) Uani 1 1 d . . . . .
C017 C 0.62815(9) 0.01401(11) 0.68196(9) 0.0339(3) Uani 1 1 d . . . . .
H017 H 0.590639 0.001725 0.623364 0.041 Uiso 1 1 calc R U . . .
C006 C 0.61175(9) 0.58214(10) 0.53112(9) 0.0291(3) Uani 1 1 d . . . . .
C018 C 0.65337(10) -0.07065(11) 0.74134(10) 0.0364(3) Uani 1 1 d . . . . .
H018 H 0.633992 -0.141365 0.723592 0.044 Uiso 1 1 calc R U . . .
C001 C 0.88484(9) 0.20940(10) 0.99378(9) 0.0288(3) Uani 1 1 d . . . . .
C011 C 0.54970(10) 0.76502(12) 0.33401(10) 0.0364(3) Uani 1 1 d . . . . .
H011 H 0.526947 0.758558 0.273219 0.044 Uiso 1 1 calc R U . . .
C026 C 0.87760(9) 0.07478(11) 0.78326(9) 0.0313(3) Uani 1 1 d . . . . .
H026 H 0.891097 0.078796 0.842782 0.038 Uiso 1 1 calc R U . . .
C028 C 0.85969(11) 0.45057(12) 0.79534(10) 0.0389(3) Uani 1 1 d . . . . .
C014 C 0.61581(10) 0.78334(11) 0.51362(10) 0.0356(3) Uani 1 1 d . . . . .
H014 H 0.637925 0.790380 0.574326 0.043 Uiso 1 1 calc R U . . .
C013 C 0.60395(11) 0.87537(12) 0.46251(11) 0.0395(3) Uani 1 1 d . . . . .
H013 H 0.618183 0.943737 0.488883 0.047 Uiso 1 1 calc R U . . .
C023 C 0.84066(10) 0.06334(12) 0.60727(9) 0.0355(3) Uani 1 1 d . . . . .
H023 H 0.829109 0.060030 0.548206 0.043 Uiso 1 1 calc R U . . .
C027 C 0.87910(10) 0.35142(12) 0.76211(10) 0.0364(3) Uani 1 1 d . . . . .
H027 H 0.918272 0.349518 0.738135 0.044 Uiso 1 1 calc R U . . .
C019 C 0.70783(9) -0.04833(11) 0.82745(9) 0.0338(3) Uani 1 1 d . . . . .
H019 H 0.725430 -0.103951 0.869059 0.041 Uiso 1 1 calc R U . . .
C032 C 0.77519(11) 0.52479(12) 0.85552(10) 0.0425(4) Uani 1 1 d . . . . .
H032 H 0.733373 0.517133 0.875681 0.051 Uiso 1 1 calc R U . . .
C031 C 0.81204(14) 0.62590(13) 0.85941(13) 0.0575(5) Uani 1 1 d . . . . .
H031 H 0.793876 0.685784 0.880675 0.069 Uiso 1 1 calc R U . . .
C029 C 0.89957(14) 0.54911(14) 0.79887(13) 0.0555(5) Uani 1 1 d . . . . .
H029 H 0.941934 0.555201 0.779303 0.067 Uiso 1 1 calc R U . . .
C030 C 0.87511(16) 0.63820(14) 0.83209(15) 0.0647(6) Uani 1 1 d . . . . .
H030 H 0.901071 0.705726 0.835894 0.078 Uiso 1 1 calc R U . . .
C1A C 0.8707(7) -0.1346(4) 0.6165(7) 0.0340(13) Uani 0.57(3) 1 d DG . P A 1
C2A C 0.8307(7) -0.2237(7) 0.6337(6) 0.0464(14) Uani 0.57(3) 1 d G . P A 1
H2A H 0.797015 -0.214011 0.663444 0.056 Uiso 0.57(3) 1 calc R U P A 1
C3A C 0.8411(7) -0.3274(5) 0.6063(6) 0.0528(15) Uani 0.57(3) 1 d G . P A 1
H3A H 0.814310 -0.387105 0.617769 0.063 Uiso 0.57(3) 1 calc R U P A 1
C4A C 0.8914(7) -0.3420(6) 0.5618(6) 0.0474(16) Uani 0.57(3) 1 d G . P A 1
H4A H 0.898376 -0.411378 0.543451 0.057 Uiso 0.57(3) 1 calc R U P A 1
C5A C 0.9314(7) -0.2528(9) 0.5446(6) 0.0467(15) Uani 0.57(3) 1 d G . P A 1
H5A H 0.965148 -0.262558 0.514806 0.056 Uiso 0.57(3) 1 calc R U P A 1
C6A C 0.9211(7) -0.1491(6) 0.5720(7) 0.0413(12) Uani 0.57(3) 1 d G . P A 1
H6A H 0.947854 -0.089462 0.560479 0.050 Uiso 0.57(3) 1 calc R U P A 1
C1B C 0.8808(9) -0.1370(6) 0.6267(9) 0.0348(15) Uani 0.43(3) 1 d DG . P A 2
C2B C 0.8467(9) -0.2364(8) 0.6356(7) 0.0385(15) Uani 0.43(3) 1 d G . P A 2
H2B H 0.814653 -0.240613 0.667583 0.046 Uiso 0.43(3) 1 calc R U P A 2
C3B C 0.8604(9) -0.3297(6) 0.5966(7) 0.048(2) Uani 0.43(3) 1 d G . P A 2
H3B H 0.837622 -0.396200 0.602500 0.058 Uiso 0.43(3) 1 calc R U P A 2
C4B C 0.9083(9) -0.3234(10) 0.5487(7) 0.048(2) Uani 0.43(3) 1 d G . P A 2
H4B H 0.917517 -0.385787 0.522654 0.057 Uiso 0.43(3) 1 calc R U P A 2
C5B C 0.9424(8) -0.2240(13) 0.5399(8) 0.0517(19) Uani 0.43(3) 1 d G . P A 2
H5B H 0.974443 -0.219786 0.507891 0.062 Uiso 0.43(3) 1 calc R U P A 2
C6B C 0.9287(9) -0.1307(9) 0.5789(10) 0.051(2) Uani 0.43(3) 1 d G . P A 2
H6B H 0.951474 -0.064197 0.572973 0.061 Uiso 0.43(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 90.59(5) . . ?
N002 Fe01 N006 94.79(5) . . ?
N001 Fe01 N006 91.45(5) . . ?
N002 Fe01 N004 175.43(5) . . ?
N001 Fe01 N004 91.23(5) . . ?
N006 Fe01 N004 80.98(5) . . ?
N002 Fe01 N003 92.17(5) . . ?
N001 Fe01 N003 172.07(5) . . ?
N006 Fe01 N003 95.72(5) . . ?
N004 Fe01 N003 86.57(5) . . ?
N002 Fe01 N005 89.92(5) . . ?
N001 Fe01 N005 91.34(5) . . ?
N006 Fe01 N005 174.50(5) . . ?
N004 Fe01 N005 94.23(5) . . ?
N003 Fe01 N005 81.23(4) . . ?
C020 N005 C016 117.65(11) . . ?
C020 N005 Fe01 128.67(9) . . ?
C016 N005 Fe01 113.58(8) . . ?
C032 N006 C028 118.41(13) . . ?
C032 N006 Fe01 127.15(12) . . ?
C028 N006 Fe01 114.43(10) . . ?
C015 N003 C003 117.49(11) . . ?
C015 N003 Fe01 114.64(9) . . ?
C003 N003 Fe01 127.33(8) . . ?
C027 N004 C021 118.89(13) . . ?
C027 N004 Fe01 115.35(10) . . ?
C021 N004 Fe01 125.31(9) . . ?
C002 N002 Fe01 168.66(11) . . ?
C001 N001 Fe01 162.84(11) . . ?
N003 C015 C016 116.42(12) . . ?
N005 C016 C017 122.69(12) . . ?
N005 C016 C015 113.48(11) . . ?
C017 C016 C015 123.82(12) . . ?
C004 C003 C008 119.90(12) . . ?
C004 C003 N003 120.26(12) . . ?
C008 C003 N003 119.85(12) . . ?
C022 C021 C026 120.41(13) . . ?
C022 C021 N004 120.13(12) . . ?
C026 C021 N004 119.39(12) . . ?
C023 C024 C025 118.47(13) . . ?
C023 C024 C1B 124.4(5) . . ?
C025 C024 C1B 116.9(5) . . ?
C023 C024 C1A 119.1(4) . . ?
C025 C024 C1A 122.4(4) . . ?
C008 C007 C006 121.10(12) . . ?
C013 C012 C011 119.76(13) . . ?
C011 C010 C009 121.04(13) . . ?
C021 C022 C023 119.73(13) . . ?
C007 C008 C003 119.87(12) . . ?
C026 C025 C024 121.41(13) . . ?
N002 C002 S002 179.42(13) . . ?
C003 C004 C005 119.88(12) . . ?
N005 C020 C019 122.59(12) . . ?
C004 C005 C006 121.22(13) . . ?
C010 C009 C014 118.08(13) . . ?
C010 C009 C006 121.20(12) . . ?
C014 C009 C006 120.68(12) . . ?
C016 C017 C018 118.99(13) . . ?
C007 C006 C005 118.01(12) . . ?
C007 C006 C009 121.83(12) . . ?
C005 C006 C009 120.15(12) . . ?
C019 C018 C017 118.45(13) . . ?
N001 C001 S001 176.96(12) . . ?
C012 C011 C010 120.03(14) . . ?
C025 C026 C021 119.21(13) . . ?
N006 C028 C029 122.81(16) . . ?
N006 C028 C027 113.26(12) . . ?
C029 C028 C027 123.92(17) . . ?
C013 C014 C009 120.98(14) . . ?
C012 C013 C014 120.10(14) . . ?
C022 C023 C024 120.75(13) . . ?
N004 C027 C028 115.90(14) . . ?
C018 C019 C020 119.59(13) . . ?
N006 C032 C031 121.28(18) . . ?
C030 C031 C032 120.21(18) . . ?
C030 C029 C028 118.3(2) . . ?
C031 C030 C029 118.95(16) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 116.1(6) . . ?
C6A C1A C024 123.4(5) . . ?
C3A C2A C1A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B C024 125.9(7) . . ?
C6B C1B C024 113.9(7) . . ?
C3B C2B C1B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C3B C4B C5B 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 1.9305(13) . ?
Fe01 N001 1.9363(11) . ?
Fe01 N006 1.9427(12) . ?
Fe01 N004 1.9540(12) . ?
Fe01 N003 1.9557(11) . ?
Fe01 N005 1.9576(11) . ?
S002 C002 1.6252(15) . ?
S001 C001 1.6248(14) . ?
N005 C020 1.3308(16) . ?
N005 C016 1.3462(16) . ?
N006 C032 1.3338(19) . ?
N006 C028 1.346(2) . ?
N003 C015 1.2817(16) . ?
N003 C003 1.4233(15) . ?
N004 C027 1.2776(18) . ?
N004 C021 1.4197(17) . ?
N002 C002 1.151(2) . ?
N001 C001 1.1481(18) . ?
C015 C016 1.4393(17) . ?
C016 C017 1.3748(18) . ?
C003 C004 1.3757(19) . ?
C003 C008 1.3819(18) . ?
C021 C022 1.3779(19) . ?
C021 C026 1.3817(18) . ?
C024 C023 1.384(2) . ?
C024 C025 1.385(2) . ?
C024 C1B 1.478(6) . ?
C024 C1A 1.481(5) . ?
C007 C008 1.3785(18) . ?
C007 C006 1.387(2) . ?
C012 C013 1.373(2) . ?
C012 C011 1.374(2) . ?
C010 C011 1.3806(19) . ?
C010 C009 1.3835(19) . ?
C022 C023 1.378(2) . ?
C025 C026 1.3730(19) . ?
C004 C005 1.3788(18) . ?
C020 C019 1.3736(18) . ?
C005 C006 1.3876(18) . ?
C009 C014 1.3853(19) . ?
C009 C006 1.4757(17) . ?
C017 C018 1.375(2) . ?
C018 C019 1.373(2) . ?
C028 C029 1.379(2) . ?
C028 C027 1.438(2) . ?
C014 C013 1.380(2) . ?
C032 C031 1.381(2) . ?
C031 C030 1.367(3) . ?
C029 C030 1.376(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 . ?
