#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/22/2312201.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_2312201
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                 115.7760(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2356(2)
_cell_length_b                   12.42200(10)
_cell_length_c                   17.1521(2)
_cell_measurement_reflns_used    12554
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.752
_cell_measurement_theta_min      1.87
_cell_volume                     3306.89(7)
_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  0.0347
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       22
_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            24884
_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         25.077
_diffrn_reflns_theta_min         1.878
_exptl_absorpt_coefficient_mu    0.455
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0088(7)
_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   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7724
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0551P)²+0.9127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6848
_reflns_number_total             7724
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_213K.cif
_cod_data_source_block           SC2_213K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312201
_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 0.75780(2) 0.30057(2) 0.82163(2) 0.04793(10) Uani 1 1 d . . . . .
S002 S 0.54568(3) 0.33965(4) 0.92051(3) 0.05796(13) Uani 1 1 d . . . . .
S001 S 0.95069(4) 0.12085(5) 1.07169(4) 0.06696(15) Uani 1 1 d . . . . .
N005 N 0.71165(9) 0.14245(11) 0.79380(9) 0.0422(3) Uani 1 1 d . . . . .
N006 N 0.80809(12) 0.45164(14) 0.82135(10) 0.0641(5) Uani 1 1 d . . . . .
N003 N 0.66824(9) 0.30897(11) 0.68864(9) 0.0434(3) Uani 1 1 d . . . . .
N004 N 0.84634(9) 0.27225(11) 0.76657(9) 0.0447(3) Uani 1 1 d . . . . .
N002 N 0.67138(14) 0.3523(2) 0.86299(13) 0.0863(7) Uani 1 1 d . . . . .
N001 N 0.84546(11) 0.25583(14) 0.94058(11) 0.0592(4) Uani 1 1 d . . . . .
C015 C 0.63870(11) 0.21800(13) 0.65488(11) 0.0466(4) Uani 1 1 d . . . . .
H015 H 0.603334 0.212088 0.595867 0.056 Uiso 1 1 calc R U . . .
C016 C 0.66112(10) 0.12368(13) 0.71000(11) 0.0442(3) Uani 1 1 d . . . . .
C003 C 0.64869(10) 0.39962(13) 0.63316(11) 0.0440(3) Uani 1 1 d . . . . .
C021 C 0.85640(10) 0.17423(13) 0.72976(11) 0.0441(3) Uani 1 1 d . . . . .
C024 C 0.86586(11) -0.02092(14) 0.65638(11) 0.0493(4) Uani 1 1 d D . . . .
C007 C 0.60357(12) 0.58281(14) 0.60392(12) 0.0513(4) Uani 1 1 d . . . . .
H007 H 0.585519 0.645846 0.620301 0.062 Uiso 1 1 calc R U . . .
C012 C 0.56938(15) 0.85623(17) 0.36651(15) 0.0655(5) Uani 1 1 d . . . . .
H012 H 0.562058 0.916399 0.331728 0.079 Uiso 1 1 calc R U . . .
C010 C 0.56012(12) 0.66662(16) 0.38155(13) 0.0540(4) Uani 1 1 d . . . . .
H010 H 0.545587 0.598996 0.356006 0.065 Uiso 1 1 calc R U . . .
C022 C 0.83817(12) 0.16880(15) 0.64321(11) 0.0508(4) Uani 1 1 d . . . . .
H022 H 0.822348 0.230609 0.609251 0.061 Uiso 1 1 calc R U . . .
C008 C 0.62327(11) 0.49427(14) 0.65735(11) 0.0495(4) Uani 1 1 d . . . . .
H008 H 0.619455 0.498216 0.709718 0.059 Uiso 1 1 calc R U . . .
C025 C 0.88344(11) -0.01360(14) 0.74320(11) 0.0494(4) Uani 1 1 d . . . . .
H025 H 0.898226 -0.075446 0.777141 0.059 Uiso 1 1 calc R U . . .
C002 C 0.61933(13) 0.34694(17) 0.88729(12) 0.0563(4) Uani 1 1 d . . . . .
C004 C 0.65479(12) 0.39494(14) 0.55598(12) 0.0495(4) Uani 1 1 d . . . . .
H004 H 0.671909 0.331424 0.539293 0.059 Uiso 1 1 calc R U . . .
C020 C 0.73240(12) 0.05950(14) 0.84783(11) 0.0490(4) Uani 1 1 d . . . . .
H020 H 0.766446 0.071898 0.906414 0.059 Uiso 1 1 calc R U . . .
C005 C 0.63565(13) 0.48389(14) 0.50356(12) 0.0518(4) Uani 1 1 d . . . . .
H005 H 0.639937 0.479711 0.451433 0.062 Uiso 1 1 calc R U . . .
C009 C 0.59332(11) 0.67563(14) 0.47047(12) 0.0484(4) Uani 1 1 d . . . . .
C017 C 0.63211(13) 0.02261(15) 0.67884(12) 0.0567(4) Uani 1 1 d . . . . .
H017 H 0.597175 0.011929 0.620209 0.068 Uiso 1 1 calc R U . . .
C006 C 0.61005(11) 0.57993(13) 0.52647(11) 0.0473(4) Uani 1 1 d . . . . .
C018 C 0.65539(14) -0.06266(15) 0.73545(14) 0.0616(5) Uani 1 1 d . . . . .
H018 H 0.637064 -0.132084 0.715719 0.074 Uiso 1 1 calc R U . . .
C001 C 0.88975(12) 0.20123(14) 0.99609(12) 0.0497(4) Uani 1 1 d . . . . .
C011 C 0.54812(13) 0.75597(17) 0.32999(14) 0.0607(5) Uani 1 1 d . . . . .
H011 H 0.525526 0.748233 0.270209 0.073 Uiso 1 1 calc R U . . .
C026 C 0.87943(11) 0.08281(14) 0.77987(11) 0.0462(3) Uani 1 1 d . . . . .
H026 H 0.892228 0.086462 0.838367 0.055 Uiso 1 1 calc R U . . .
C028 C 0.86612(14) 0.45734(16) 0.78888(13) 0.0615(5) Uani 1 1 d . . . . .
C014 C 0.61342(15) 0.77788(15) 0.50593(14) 0.0604(5) Uani 1 1 d . . . . .
H014 H 0.635406 0.786382 0.565602 0.072 Uiso 1 1 calc R U . . .
C013 C 0.60135(16) 0.86735(16) 0.45417(16) 0.0684(5) Uani 1 1 d . . . . .
H013 H 0.615036 0.935382 0.479097 0.082 Uiso 1 1 calc R U . . .
C023 C 0.84343(13) 0.07192(16) 0.60729(12) 0.0543(4) Uani 1 1 d . . . . .
H023 H 0.831708 0.068795 0.549044 0.065 Uiso 1 1 calc R U . . .
C027 C 0.88249(13) 0.35688(15) 0.75651(13) 0.0548(4) Uani 1 1 d . . . . .
H027 H 0.918542 0.354087 0.729000 0.066 Uiso 1 1 calc R U . . .
C019 C 0.70589(13) -0.04363(15) 0.82116(13) 0.0549(4) Uani 1 1 d . . . . .
H019 H 0.722082 -0.099856 0.860899 0.066 Uiso 1 1 calc R U . . .
C032 C 0.7895(2) 0.5422(2) 0.85181(16) 0.0943(10) Uani 1 1 d . . . . .
H032 H 0.749307 0.540205 0.874420 0.113 Uiso 1 1 calc R U . . .
C031 C 0.8289(3) 0.6393(3) 0.8505(2) 0.1265(17) Uani 1 1 d . . . . .
H031 H 0.814304 0.701736 0.870876 0.152 Uiso 1 1 calc R U . . .
C029 C 0.9083(2) 0.5511(2) 0.7870(2) 0.0927(9) Uani 1 1 d . . . . .
H029 H 0.948577 0.552064 0.764493 0.111 Uiso 1 1 calc R U . . .
C030 C 0.8889(3) 0.6422(2) 0.8191(3) 0.1269(16) Uani 1 1 d . . . . .
H030 H 0.916820 0.706444 0.819521 0.152 Uiso 1 1 calc R U . . .
C1A C 0.8704(8) -0.1267(5) 0.6183(7) 0.056(2) Uani 0.54(3) 1 d DG . P A 1
C2A C 0.8255(8) -0.2121(7) 0.6318(7) 0.077(2) Uani 0.54(3) 1 d G . P A 1
H2A H 0.790914 -0.200648 0.660111 0.092 Uiso 0.54(3) 1 calc R U P A 1
C3A C 0.8324(9) -0.3146(5) 0.6029(7) 0.090(3) Uani 0.54(3) 1 d G . P A 1
H3A H 0.802380 -0.371743 0.611890 0.108 Uiso 0.54(3) 1 calc R U P A 1
C4A C 0.8842(8) -0.3317(7) 0.5606(7) 0.080(3) Uani 0.54(3) 1 d G . P A 1
H4A H 0.888777 -0.400329 0.541225 0.096 Uiso 0.54(3) 1 calc R U P A 1
C5A C 0.9291(7) -0.2464(11) 0.5471(7) 0.076(2) Uani 0.54(3) 1 d G . P A 1
H5A H 0.963711 -0.257820 0.518782 0.091 Uiso 0.54(3) 1 calc R U P A 1
C6A C 0.9222(7) -0.1439(9) 0.5760(7) 0.0660(17) Uani 0.54(3) 1 d G . P A 1
H6A H 0.952247 -0.086725 0.567003 0.079 Uiso 0.54(3) 1 calc R U P A 1
C1B C 0.8772(10) -0.1223(7) 0.6199(9) 0.063(3) Uani 0.46(3) 1 d DG . P A 2
C2B C 0.8452(11) -0.2205(9) 0.6318(8) 0.074(2) Uani 0.46(3) 1 d G . P A 2
H2B H 0.813612 -0.223922 0.664026 0.089 Uiso 0.46(3) 1 calc R U P A 2
C3B C 0.8603(13) -0.3135(6) 0.5955(7) 0.087(3) Uani 0.46(3) 1 d G . P A 2
H3B H 0.838817 -0.379227 0.603456 0.104 Uiso 0.46(3) 1 calc R U P A 2
C4B C 0.9074(11) -0.3084(11) 0.5473(6) 0.083(3) Uani 0.46(3) 1 d G . P A 2
H4B H 0.917502 -0.370674 0.523004 0.100 Uiso 0.46(3) 1 calc R U P A 2
C5B C 0.9394(8) -0.2102(15) 0.5354(8) 0.080(3) Uani 0.46(3) 1 d G . P A 2
H5B H 0.970983 -0.206817 0.503120 0.096 Uiso 0.46(3) 1 calc R U P A 2
C6B C 0.9243(9) -0.1172(11) 0.5717(10) 0.075(2) Uani 0.46(3) 1 d G . P A 2
H6B H 0.945778 -0.051511 0.563689 0.090 Uiso 0.46(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 94.30(8) . . ?
N002 Fe01 N006 94.97(10) . . ?
N001 Fe01 N006 97.01(7) . . ?
N002 Fe01 N005 96.51(9) . . ?
N001 Fe01 N005 90.88(6) . . ?
N006 Fe01 N005 165.54(6) . . ?
N002 Fe01 N003 93.38(7) . . ?
N001 Fe01 N003 166.33(6) . . ?
N006 Fe01 N003 93.57(6) . . ?
N005 Fe01 N003 77.02(5) . . ?
N002 Fe01 N004 170.00(8) . . ?
N001 Fe01 N004 92.11(6) . . ?
N006 Fe01 N004 76.62(6) . . ?
N005 Fe01 N004 91.05(5) . . ?
N003 Fe01 N004 81.92(5) . . ?
C020 N005 C016 117.83(14) . . ?
C020 N005 Fe01 127.50(11) . . ?
C016 N005 Fe01 114.42(11) . . ?
C032 N006 C028 117.8(2) . . ?
C032 N006 Fe01 126.2(2) . . ?
C028 N006 Fe01 115.96(13) . . ?
C015 N003 C003 118.01(14) . . ?
C015 N003 Fe01 113.86(11) . . ?
C003 N003 Fe01 127.46(11) . . ?
C027 N004 C021 119.20(16) . . ?
C027 N004 Fe01 114.13(13) . . ?
C021 N004 Fe01 125.87(11) . . ?
C002 N002 Fe01 158.1(2) . . ?
C001 N001 Fe01 159.53(16) . . ?
N003 C015 C016 118.79(15) . . ?
N005 C016 C017 122.35(16) . . ?
N005 C016 C015 115.12(14) . . ?
C017 C016 C015 122.53(16) . . ?
C004 C003 C008 119.54(15) . . ?
C004 C003 N003 121.19(15) . . ?
C008 C003 N003 119.28(15) . . ?
C026 C021 C022 120.09(16) . . ?
C026 C021 N004 119.30(15) . . ?
C022 C021 N004 120.48(15) . . ?
C023 C024 C025 118.20(16) . . ?
C023 C024 C1B 121.0(6) . . ?
C025 C024 C1B 120.7(6) . . ?
C023 C024 C1A 121.7(5) . . ?
C025 C024 C1A 120.1(5) . . ?
C008 C007 C006 121.33(16) . . ?
C013 C012 C011 119.68(19) . . ?
C011 C010 C009 121.21(19) . . ?
C023 C022 C021 119.83(16) . . ?
C007 C008 C003 119.96(16) . . ?
C026 C025 C024 121.30(16) . . ?
N002 C002 S002 179.48(19) . . ?
C005 C004 C003 120.02(16) . . ?
N005 C020 C019 122.92(16) . . ?
C004 C005 C006 121.52(17) . . ?
C010 C009 C014 117.61(17) . . ?
C010 C009 C006 121.56(16) . . ?
C014 C009 C006 120.79(17) . . ?
C016 C017 C018 119.06(17) . . ?
C007 C006 C005 117.62(16) . . ?
C007 C006 C009 122.04(15) . . ?
C005 C006 C009 120.31(16) . . ?
C019 C018 C017 118.77(17) . . ?
N001 C001 S001 177.91(18) . . ?
C012 C011 C010 120.2(2) . . ?
C025 C026 C021 119.62(16) . . ?
N006 C028 C029 123.3(2) . . ?
N006 C028 C027 114.83(18) . . ?
C029 C028 C027 121.9(2) . . ?
C013 C014 C009 121.1(2) . . ?
C012 C013 C014 120.2(2) . . ?
C022 C023 C024 120.95(17) . . ?
N004 C027 C028 118.26(19) . . ?
C018 C019 C020 119.05(17) . . ?
N006 C032 C031 121.5(4) . . ?
C030 C031 C032 119.5(3) . . ?
C030 C029 C028 117.9(4) . . ?
C031 C030 C029 120.0(3) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 117.6(6) . . ?
C6A C1A C024 122.3(6) . . ?
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 124.0(8) . . ?
C6B C1B C024 116.0(8) . . ?
C1B C2B C3B 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 2.013(2) . ?
Fe01 N001 2.0183(17) . ?
Fe01 N006 2.068(2) . ?
Fe01 N005 2.0949(13) . ?
Fe01 N003 2.1295(14) . ?
Fe01 N004 2.1441(15) . ?
S002 C002 1.604(2) . ?
S001 C001 1.6115(19) . ?
N005 C020 1.327(2) . ?
N005 C016 1.338(2) . ?
N006 C032 1.337(3) . ?
N006 C028 1.342(3) . ?
N003 C015 1.271(2) . ?
N003 C003 1.417(2) . ?
N004 C027 1.272(2) . ?
N004 C021 1.417(2) . ?
N002 C002 1.144(3) . ?
N001 C001 1.148(2) . ?
C015 C016 1.448(2) . ?
C016 C017 1.371(2) . ?
C003 C004 1.374(2) . ?
C003 C008 1.380(2) . ?
C021 C026 1.375(2) . ?
C021 C022 1.379(2) . ?
C024 C023 1.380(3) . ?
C024 C025 1.388(3) . ?
C024 C1B 1.457(7) . ?
C024 C1A 1.485(5) . ?
C007 C008 1.376(2) . ?
C007 C006 1.381(3) . ?
C012 C013 1.365(3) . ?
C012 C011 1.370(3) . ?
C010 C011 1.378(3) . ?
C010 C009 1.381(3) . ?
C022 C023 1.373(3) . ?
C025 C026 1.368(2) . ?
C004 C005 1.371(2) . ?
C020 C019 1.370(2) . ?
C005 C006 1.387(2) . ?
C009 C014 1.386(3) . ?
C009 C006 1.476(2) . ?
C017 C018 1.374(3) . ?
C018 C019 1.364(3) . ?
C028 C029 1.381(3) . ?
C028 C027 1.443(3) . ?
C014 C013 1.381(3) . ?
C032 C031 1.388(6) . ?
C031 C030 1.359(7) . ?
C029 C030 1.361(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 . ?
