#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312185.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_2312185
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                 115.7512(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2746(2)
_cell_length_b                   12.37940(10)
_cell_length_c                   17.0784(2)
_cell_measurement_reflns_used    12959
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.397
_cell_measurement_theta_min      1.874
_cell_volume                     3289.50(7)
_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 0.940
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.63582
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_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            24678
_diffrn_reflns_point_group_measured_fraction_full 0.970
_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         1.881
_exptl_absorpt_coefficient_mu    0.457
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0090(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   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7678
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0409
_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)+(0.0580P)²+0.8217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6826
_reflns_number_total             7678
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_207K.cif
_cod_data_source_block           SC2_207K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312185
_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 0.75686(2) 0.29665(2) 0.81883(2) 0.04662(10) Uani 1 1 d . . . . .
S002 S 0.54616(3) 0.33735(4) 0.91930(3) 0.05506(13) Uani 1 1 d . . . . .
S001 S 0.94943(4) 0.12598(5) 1.07333(3) 0.06552(15) Uani 1 1 d . . . . .
N005 N 0.71245(9) 0.14130(10) 0.79376(8) 0.0402(3) Uani 1 1 d . . . . .
N006 N 0.80471(12) 0.44614(14) 0.82209(10) 0.0641(5) Uani 1 1 d . . . . .
N003 N 0.66885(9) 0.30683(10) 0.68960(9) 0.0417(3) Uani 1 1 d . . . . .
N004 N 0.84406(9) 0.26996(11) 0.76679(9) 0.0441(3) Uani 1 1 d . . . . .
N002 N 0.67172(13) 0.3409(2) 0.86044(13) 0.0842(7) Uani 1 1 d . . . . .
N001 N 0.84302(11) 0.25540(13) 0.93731(11) 0.0558(4) Uani 1 1 d . . . . .
C015 C 0.63762(11) 0.21617(13) 0.65506(11) 0.0451(3) Uani 1 1 d . . . . .
H015 H 0.601078 0.211002 0.596070 0.054 Uiso 1 1 calc R U . . .
C016 C 0.66052(10) 0.12170(13) 0.71001(10) 0.0426(3) Uani 1 1 d . . . . .
C003 C 0.64925(10) 0.39875(13) 0.63450(10) 0.0428(3) Uani 1 1 d . . . . .
C021 C 0.85478(10) 0.17161(13) 0.73006(11) 0.0432(3) Uani 1 1 d . . . . .
C024 C 0.86599(11) -0.02374(14) 0.65664(11) 0.0478(4) Uani 1 1 d D . . . .
C007 C 0.60348(12) 0.58238(14) 0.60552(12) 0.0492(4) Uani 1 1 d . . . . .
H007 H 0.584847 0.645259 0.621828 0.059 Uiso 1 1 calc R U . . .
C012 C 0.57006(14) 0.85853(17) 0.36878(15) 0.0621(5) Uani 1 1 d . . . . .
H012 H 0.562523 0.919240 0.334137 0.074 Uiso 1 1 calc R U . . .
C010 C 0.56086(12) 0.66839(15) 0.38311(12) 0.0518(4) Uani 1 1 d . . . . .
H010 H 0.546288 0.600676 0.357215 0.062 Uiso 1 1 calc R U . . .
C022 C 0.83625(12) 0.16603(15) 0.64299(11) 0.0508(4) Uani 1 1 d . . . . .
H022 H 0.819621 0.227814 0.608664 0.061 Uiso 1 1 calc R U . . .
C008 C 0.62307(12) 0.49325(14) 0.65894(11) 0.0480(4) Uani 1 1 d . . . . .
H008 H 0.618703 0.496616 0.711276 0.058 Uiso 1 1 calc R U . . .
C025 C 0.88374(11) -0.01649(14) 0.74395(11) 0.0487(4) Uani 1 1 d . . . . .
H025 H 0.899193 -0.078445 0.778134 0.058 Uiso 1 1 calc R U . . .
C002 C 0.61985(13) 0.34018(17) 0.88531(11) 0.0549(4) Uani 1 1 d . . . . .
C004 C 0.65594(12) 0.39496(13) 0.55734(11) 0.0482(4) Uani 1 1 d . . . . .
H004 H 0.673411 0.331569 0.540506 0.058 Uiso 1 1 calc R U . . .
C020 C 0.73344(11) 0.05846(13) 0.84850(11) 0.0470(4) Uani 1 1 d . . . . .
H020 H 0.768224 0.071275 0.907084 0.056 Uiso 1 1 calc R U . . .
C005 C 0.63688(12) 0.48461(14) 0.50504(12) 0.0500(4) Uani 1 1 d . . . . .
H005 H 0.641501 0.481021 0.452835 0.060 Uiso 1 1 calc R U . . .
C009 C 0.59417(11) 0.67686(14) 0.47234(12) 0.0467(4) Uani 1 1 d . . . . .
C017 C 0.63054(13) 0.02018(14) 0.67957(12) 0.0544(4) Uani 1 1 d . . . . .
H017 H 0.594547 0.009091 0.621027 0.065 Uiso 1 1 calc R U . . .
C006 C 0.61092(11) 0.58032(13) 0.52830(11) 0.0461(3) Uani 1 1 d . . . . .
C018 C 0.65455(14) -0.06468(15) 0.73697(14) 0.0585(5) Uani 1 1 d . . . . .
H018 H 0.635916 -0.134433 0.717807 0.070 Uiso 1 1 calc R U . . .
C001 C 0.88785(12) 0.20343(13) 0.99483(12) 0.0480(4) Uani 1 1 d . . . . .
C011 C 0.54878(13) 0.75835(17) 0.33162(14) 0.0586(4) Uani 1 1 d . . . . .
H011 H 0.526138 0.751002 0.271557 0.070 Uiso 1 1 calc R U . . .
C026 C 0.87894(11) 0.08015(14) 0.78076(11) 0.0462(3) Uani 1 1 d . . . . .
H026 H 0.891929 0.083859 0.839550 0.055 Uiso 1 1 calc R U . . .
C028 C 0.86384(14) 0.45461(16) 0.79087(13) 0.0629(5) Uani 1 1 d . . . . .
C014 C 0.61451(14) 0.77930(15) 0.50856(14) 0.0574(4) Uani 1 1 d . . . . .
H014 H 0.636624 0.787492 0.568523 0.069 Uiso 1 1 calc R U . . .
C013 C 0.60236(16) 0.86895(16) 0.45685(16) 0.0662(5) Uani 1 1 d . . . . .
H013 H 0.616270 0.937071 0.482112 0.079 Uiso 1 1 calc R U . . .
C023 C 0.84245(13) 0.06908(16) 0.60723(12) 0.0532(4) Uani 1 1 d . . . . .
H023 H 0.830577 0.065937 0.548691 0.064 Uiso 1 1 calc R U . . .
C027 C 0.88142(13) 0.35437(15) 0.75807(13) 0.0546(4) Uani 1 1 d . . . . .
H027 H 0.918503 0.351835 0.731701 0.065 Uiso 1 1 calc R U . . .
C019 C 0.70625(12) -0.04498(14) 0.82267(12) 0.0525(4) Uani 1 1 d . . . . .
H019 H 0.722756 -0.101011 0.862938 0.063 Uiso 1 1 calc R U . . .
C032 C 0.7842(2) 0.5348(2) 0.85326(15) 0.0963(10) Uani 1 1 d . . . . .
H032 H 0.743472 0.530346 0.875108 0.116 Uiso 1 1 calc R U . . .
C031 C 0.8217(3) 0.6321(3) 0.8538(3) 0.1318(19) Uani 1 1 d . . . . .
H031 H 0.805115 0.693365 0.874197 0.158 Uiso 1 1 calc R U . . .
C029 C 0.9053(2) 0.5497(2) 0.7908(2) 0.0964(9) Uani 1 1 d . . . . .
H029 H 0.946238 0.552981 0.769136 0.116 Uiso 1 1 calc R U . . .
C030 C 0.8835(3) 0.6397(2) 0.8243(3) 0.1312(18) Uani 1 1 d . . . . .
H030 H 0.910653 0.705348 0.826880 0.157 Uiso 1 1 calc R U . . .
C1A C 0.8713(7) -0.1294(4) 0.6173(8) 0.055(2) Uani 0.56(3) 1 d DG . P A 1
C2A C 0.8272(8) -0.2155(7) 0.6314(7) 0.077(2) Uani 0.56(3) 1 d G . P A 1
H2A H 0.792580 -0.204145 0.659765 0.092 Uiso 0.56(3) 1 calc R U P A 1
C3A C 0.8349(9) -0.3184(5) 0.6030(7) 0.089(2) Uani 0.56(3) 1 d G . P A 1
H3A H 0.805361 -0.375998 0.612460 0.106 Uiso 0.56(3) 1 calc R U P A 1
C4A C 0.8866(8) -0.3354(7) 0.5606(7) 0.078(2) Uani 0.56(3) 1 d G . P A 1
H4A H 0.891764 -0.404265 0.541631 0.094 Uiso 0.56(3) 1 calc R U P A 1
C5A C 0.9308(6) -0.2493(11) 0.5465(6) 0.072(2) Uani 0.56(3) 1 d G . P A 1
H5A H 0.965388 -0.260682 0.518107 0.087 Uiso 0.56(3) 1 calc R U P A 1
C6A C 0.9231(7) -0.1464(8) 0.5748(7) 0.0617(15) Uani 0.56(3) 1 d G . P A 1
H6A H 0.952608 -0.088828 0.565411 0.074 Uiso 0.56(3) 1 calc R U P A 1
C1B C 0.8777(10) -0.1264(7) 0.6221(10) 0.060(2) Uani 0.44(3) 1 d DG . P A 2
C2B C 0.8463(10) -0.2255(9) 0.6336(8) 0.070(2) Uani 0.44(3) 1 d G . P A 2
H2B H 0.815077 -0.229890 0.666265 0.084 Uiso 0.44(3) 1 calc R U P A 2
C3B C 0.8615(12) -0.3181(6) 0.5964(7) 0.082(3) Uani 0.44(3) 1 d G . P A 2
H3B H 0.840490 -0.384427 0.604156 0.098 Uiso 0.44(3) 1 calc R U P A 2
C4B C 0.9081(10) -0.3116(11) 0.5477(7) 0.077(3) Uani 0.44(3) 1 d G . P A 2
H4B H 0.918332 -0.373524 0.522772 0.092 Uiso 0.44(3) 1 calc R U P A 2
C5B C 0.9396(8) -0.2125(15) 0.5361(8) 0.075(2) Uani 0.44(3) 1 d G . P A 2
H5B H 0.970760 -0.208082 0.503493 0.089 Uiso 0.44(3) 1 calc R U P A 2
C6B C 0.9243(9) -0.1199(11) 0.5733(10) 0.073(2) Uani 0.44(3) 1 d G . P A 2
H6B H 0.945348 -0.053542 0.565601 0.087 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 92.89(7) . . ?
N002 Fe01 N006 95.50(10) . . ?
N001 Fe01 N006 95.21(7) . . ?
N002 Fe01 N005 93.81(9) . . ?
N001 Fe01 N005 91.06(6) . . ?
N006 Fe01 N005 168.50(6) . . ?
N002 Fe01 N003 92.87(7) . . ?
N001 Fe01 N003 168.30(6) . . ?
N006 Fe01 N003 94.36(6) . . ?
N005 Fe01 N003 78.41(5) . . ?
N002 Fe01 N004 172.32(8) . . ?
N001 Fe01 N004 91.90(6) . . ?
N006 Fe01 N004 78.09(7) . . ?
N005 Fe01 N004 92.10(5) . . ?
N003 Fe01 N004 83.51(5) . . ?
C020 N005 C016 117.60(14) . . ?
C020 N005 Fe01 128.02(11) . . ?
C016 N005 Fe01 114.21(10) . . ?
C032 N006 C028 118.2(3) . . ?
C032 N006 Fe01 126.1(2) . . ?
C028 N006 Fe01 115.64(13) . . ?
C015 N003 C003 117.90(14) . . ?
C015 N003 Fe01 114.04(11) . . ?
C003 N003 Fe01 127.48(10) . . ?
C027 N004 C021 118.93(16) . . ?
C027 N004 Fe01 114.73(13) . . ?
C021 N004 Fe01 125.66(11) . . ?
C002 N002 Fe01 163.4(2) . . ?
C001 N001 Fe01 160.61(16) . . ?
N003 C015 C016 118.14(15) . . ?
N005 C016 C017 122.53(15) . . ?
N005 C016 C015 114.51(14) . . ?
C017 C016 C015 122.95(15) . . ?
C004 C003 C008 119.58(15) . . ?
C004 C003 N003 120.88(14) . . ?
C008 C003 N003 119.54(15) . . ?
C026 C021 C022 120.13(16) . . ?
C026 C021 N004 119.37(15) . . ?
C022 C021 N004 120.39(15) . . ?
C023 C024 C025 118.18(16) . . ?
C023 C024 C1B 122.5(6) . . ?
C025 C024 C1B 119.2(6) . . ?
C023 C024 C1A 121.0(5) . . ?
C025 C024 C1A 120.8(5) . . ?
C008 C007 C006 121.36(15) . . ?
C013 C012 C011 119.72(19) . . ?
C011 C010 C009 121.24(18) . . ?
C023 C022 C021 119.81(16) . . ?
C007 C008 C003 119.77(16) . . ?
C026 C025 C024 121.32(16) . . ?
N002 C002 S002 179.0(2) . . ?
C005 C004 C003 120.06(15) . . ?
N005 C020 C019 123.03(16) . . ?
C004 C005 C006 121.42(16) . . ?
C010 C009 C014 117.73(17) . . ?
C010 C009 C006 121.57(16) . . ?
C014 C009 C006 120.67(17) . . ?
C018 C017 C016 118.89(16) . . ?
C007 C006 C005 117.79(15) . . ?
C007 C006 C009 121.99(15) . . ?
C005 C006 C009 120.20(16) . . ?
C019 C018 C017 118.89(17) . . ?
N001 C001 S001 177.66(17) . . ?
C012 C011 C010 120.1(2) . . ?
C025 C026 C021 119.48(16) . . ?
N006 C028 C029 123.5(2) . . ?
N006 C028 C027 114.17(18) . . ?
C029 C028 C027 122.4(3) . . ?
C013 C014 C009 120.8(2) . . ?
C012 C013 C014 120.4(2) . . ?
C022 C023 C024 121.08(16) . . ?
N004 C027 C028 117.21(19) . . ?
C018 C019 C020 119.04(16) . . ?
N006 C032 C031 121.4(4) . . ?
C030 C031 C032 120.1(3) . . ?
C028 C029 C030 117.0(4) . . ?
C031 C030 C029 119.8(3) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 116.6(6) . . ?
C6A C1A C024 123.1(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 125.7(8) . . ?
C6B C1B C024 114.3(8) . . ?
C3B C2B C1B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C5B C4B C3B 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 1.969(2) . ?
Fe01 N001 1.9884(17) . ?
Fe01 N006 2.018(2) . ?
Fe01 N005 2.0456(13) . ?
Fe01 N003 2.0694(13) . ?
Fe01 N004 2.0812(15) . ?
S002 C002 1.613(2) . ?
S001 C001 1.6152(19) . ?
N005 C020 1.328(2) . ?
N005 C016 1.339(2) . ?
N006 C032 1.334(3) . ?
N006 C028 1.346(3) . ?
N003 C015 1.274(2) . ?
N003 C003 1.421(2) . ?
N004 C027 1.270(2) . ?
N004 C021 1.418(2) . ?
N002 C002 1.146(3) . ?
N001 C001 1.148(2) . ?
C015 C016 1.443(2) . ?
C016 C017 1.373(2) . ?
C003 C004 1.373(2) . ?
C003 C008 1.383(2) . ?
C021 C026 1.375(2) . ?
C021 C022 1.380(2) . ?
C024 C023 1.378(3) . ?
C024 C025 1.389(2) . ?
C024 C1B 1.452(7) . ?
C024 C1A 1.492(5) . ?
C007 C008 1.377(2) . ?
C007 C006 1.380(3) . ?
C012 C013 1.364(3) . ?
C012 C011 1.369(3) . ?
C010 C011 1.377(3) . ?
C010 C009 1.379(3) . ?
C022 C023 1.372(3) . ?
C025 C026 1.371(2) . ?
C004 C005 1.372(2) . ?
C020 C019 1.369(2) . ?
C005 C006 1.385(2) . ?
C009 C014 1.388(3) . ?
C009 C006 1.478(2) . ?
C017 C018 1.372(3) . ?
C018 C019 1.365(3) . ?
C028 C029 1.379(3) . ?
C028 C027 1.447(3) . ?
C014 C013 1.376(3) . ?
C032 C031 1.366(6) . ?
C031 C030 1.367(7) . ?
C029 C030 1.378(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 . ?
