#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312188.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_2312188
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                 115.8137(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1496(2)
_cell_length_b                   12.26250(10)
_cell_length_c                   16.9243(2)
_cell_measurement_reflns_used    16632
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.9667
_cell_measurement_theta_min      1.878
_cell_volume                     3203.98(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  '4-cricle diffractometer'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.63582
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.935
_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            23716
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        22.426
_diffrn_reflns_theta_max         25.078
_diffrn_reflns_theta_min         1.897
_exptl_absorpt_coefficient_mu    0.469
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0010(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   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7435
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0366
_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)+(0.0672P)²+1.0641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1056
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6986
_reflns_number_total             7435
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_096K.cif
_cod_data_source_block           SC2_096K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312188
_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 0.75591(2) 0.29098(2) 0.81273(2) 0.01990(8) Uani 1 1 d . . . . .
S002 S 0.54584(2) 0.33289(3) 0.91724(2) 0.02503(10) Uani 1 1 d . . . . .
S001 S 0.94758(2) 0.13780(3) 1.07736(2) 0.02799(10) Uani 1 1 d . . . . .
N005 N 0.71424(8) 0.14022(9) 0.79387(8) 0.0206(2) Uani 1 1 d . . . . .
N006 N 0.80047(8) 0.43860(9) 0.82229(8) 0.0255(3) Uani 1 1 d . . . . .
N003 N 0.67023(8) 0.30354(9) 0.69052(8) 0.0211(2) Uani 1 1 d . . . . .
N004 N 0.84141(8) 0.26619(9) 0.76737(8) 0.0227(2) Uani 1 1 d . . . . .
N002 N 0.67189(8) 0.32749(10) 0.85559(8) 0.0256(3) Uani 1 1 d . . . . .
N001 N 0.84042(8) 0.25732(10) 0.93066(8) 0.0244(2) Uani 1 1 d . . . . .
C015 C 0.63608(9) 0.21282(10) 0.65398(9) 0.0226(3) Uani 1 1 d . . . . .
H015 H 0.598044 0.208527 0.594705 0.027 Uiso 1 1 calc R U . . .
C016 C 0.65987(9) 0.11810(11) 0.70976(9) 0.0217(3) Uani 1 1 d . . . . .
C003 C 0.65036(9) 0.39753(10) 0.63583(9) 0.0219(3) Uani 1 1 d . . . . .
C021 C 0.85300(9) 0.16647(11) 0.73103(9) 0.0227(3) Uani 1 1 d . . . . .
C024 C 0.86488(9) -0.03143(12) 0.65818(10) 0.0248(3) Uani 1 1 d D . . . .
C007 C 0.60221(9) 0.58266(11) 0.60741(9) 0.0243(3) Uani 1 1 d . . . . .
H007 H 0.582599 0.645346 0.623979 0.029 Uiso 1 1 calc R U . . .
C012 C 0.57065(10) 0.86608(12) 0.37149(11) 0.0281(3) Uani 1 1 d . . . . .
H012 H 0.563095 0.927975 0.337152 0.034 Uiso 1 1 calc R U . . .
C010 C 0.56167(9) 0.67284(11) 0.38401(9) 0.0245(3) Uani 1 1 d . . . . .
H010 H 0.547477 0.604745 0.357314 0.029 Uiso 1 1 calc R U . . .
C022 C 0.83373(10) 0.16048(12) 0.64306(10) 0.0259(3) Uani 1 1 d . . . . .
H022 H 0.816178 0.222536 0.608085 0.031 Uiso 1 1 calc R U . . .
C008 C 0.62215(9) 0.49148(11) 0.66060(9) 0.0236(3) Uani 1 1 d . . . . .
H008 H 0.616628 0.493270 0.712870 0.028 Uiso 1 1 calc R U . . .
C025 C 0.88382(9) -0.02323(11) 0.74644(10) 0.0253(3) Uani 1 1 d . . . . .
H025 H 0.900102 -0.085451 0.781315 0.030 Uiso 1 1 calc R U . . .
C002 C 0.61988(9) 0.32987(10) 0.88151(9) 0.0227(3) Uani 1 1 d . . . . .
C004 C 0.65814(9) 0.39496(11) 0.55842(9) 0.0240(3) Uani 1 1 d . . . . .
H004 H 0.676420 0.331524 0.541408 0.029 Uiso 1 1 calc R U . . .
C020 C 0.73632(9) 0.05847(11) 0.85126(9) 0.0237(3) Uani 1 1 d . . . . .
H020 H 0.772100 0.073015 0.909979 0.028 Uiso 1 1 calc R U . . .
C005 C 0.63880(10) 0.48665(11) 0.50588(10) 0.0249(3) Uani 1 1 d . . . . .
H005 H 0.644489 0.484400 0.453711 0.030 Uiso 1 1 calc R U . . .
C009 C 0.59459(9) 0.68041(11) 0.47448(9) 0.0228(3) Uani 1 1 d . . . . .
C017 C 0.62893(10) 0.01499(11) 0.68110(10) 0.0260(3) Uani 1 1 d . . . . .
H017 H 0.591574 0.002494 0.622468 0.031 Uiso 1 1 calc R U . . .
C006 C 0.61097(9) 0.58222(11) 0.52973(9) 0.0229(3) Uani 1 1 d . . . . .
C018 C 0.65423(10) -0.06948(11) 0.74073(10) 0.0274(3) Uani 1 1 d . . . . .
H018 H 0.635186 -0.140265 0.722961 0.033 Uiso 1 1 calc R U . . .
C001 C 0.88549(9) 0.21035(10) 0.99275(10) 0.0226(3) Uani 1 1 d . . . . .
C011 C 0.54958(10) 0.76471(12) 0.33280(10) 0.0272(3) Uani 1 1 d . . . . .
H011 H 0.527184 0.758149 0.272131 0.033 Uiso 1 1 calc R U . . .
C026 C 0.87908(9) 0.07471(11) 0.78350(9) 0.0242(3) Uani 1 1 d . . . . .
H026 H 0.893220 0.079195 0.843051 0.029 Uiso 1 1 calc R U . . .
C028 C 0.86313(10) 0.45015(12) 0.79543(10) 0.0287(3) Uani 1 1 d . . . . .
C014 C 0.61476(10) 0.78338(11) 0.51245(10) 0.0269(3) Uani 1 1 d . . . . .
H014 H 0.636444 0.790446 0.573031 0.032 Uiso 1 1 calc R U . . .
C013 C 0.60299(11) 0.87522(12) 0.46137(11) 0.0298(3) Uani 1 1 d . . . . .
H013 H 0.616941 0.943540 0.487697 0.036 Uiso 1 1 calc R U . . .
C023 C 0.84061(10) 0.06198(12) 0.60724(10) 0.0270(3) Uani 1 1 d . . . . .
H023 H 0.828809 0.058295 0.548213 0.032 Uiso 1 1 calc R U . . .
C027 C 0.88255(10) 0.35060(12) 0.76244(10) 0.0273(3) Uani 1 1 d . . . . .
H027 H 0.922538 0.348032 0.739024 0.033 Uiso 1 1 calc R U . . .
C019 C 0.70816(10) -0.04693(11) 0.82698(10) 0.0258(3) Uani 1 1 d . . . . .
H019 H 0.725543 -0.102344 0.868655 0.031 Uiso 1 1 calc R U . . .
C032 C 0.77683(11) 0.52568(12) 0.85364(10) 0.0317(3) Uani 1 1 d . . . . .
H032 H 0.733978 0.518569 0.873010 0.038 Uiso 1 1 calc R U . . .
C031 C 0.81468(13) 0.62651(13) 0.85797(12) 0.0415(4) Uani 1 1 d . . . . .
H031 H 0.795927 0.686772 0.878344 0.050 Uiso 1 1 calc R U . . .
C029 C 0.90444(13) 0.54813(13) 0.79992(12) 0.0390(4) Uani 1 1 d . . . . .
H029 H 0.948046 0.553522 0.781454 0.047 Uiso 1 1 calc R U . . .
C030 C 0.87957(14) 0.63758(13) 0.83236(13) 0.0457(5) Uani 1 1 d . . . . .
H030 H 0.906527 0.704615 0.836786 0.055 Uiso 1 1 calc R U . . .
C1A C 0.8659(8) -0.1364(5) 0.6154(7) 0.0232(13) Uani 0.54(4) 1 d DG . P A 1
C2A C 0.8280(8) -0.2253(8) 0.6359(6) 0.0341(15) Uani 0.54(4) 1 d G . P A 1
H2A H 0.795398 -0.215193 0.667172 0.041 Uiso 0.54(4) 1 calc R U P A 1
C3A C 0.8386(8) -0.3295(6) 0.6097(7) 0.0377(14) Uani 0.54(4) 1 d G . P A 1
H3A H 0.813231 -0.389011 0.623410 0.045 Uiso 0.54(4) 1 calc R U P A 1
C4A C 0.8873(7) -0.3447(6) 0.5629(7) 0.0324(15) Uani 0.54(4) 1 d G . P A 1
H4A H 0.894436 -0.414340 0.545368 0.039 Uiso 0.54(4) 1 calc R U P A 1
C5A C 0.9253(7) -0.2557(8) 0.5424(5) 0.0307(14) Uani 0.54(4) 1 d G . P A 1
H5A H 0.957808 -0.265852 0.511087 0.037 Uiso 0.54(4) 1 calc R U P A 1
C6A C 0.9146(7) -0.1516(6) 0.5686(7) 0.0263(12) Uani 0.54(4) 1 d G . P A 1
H6A H 0.939977 -0.092034 0.554849 0.032 Uiso 0.54(4) 1 calc R U P A 1
C1B C 0.8811(8) -0.1389(6) 0.6280(8) 0.0222(14) Uani 0.46(4) 1 d DG . P A 2
C2B C 0.8435(8) -0.2354(8) 0.6375(7) 0.0252(14) Uani 0.46(4) 1 d G . P A 2
H2B H 0.811405 -0.236060 0.669858 0.030 Uiso 0.46(4) 1 calc R U P A 2
C3B C 0.8537(9) -0.3307(6) 0.5986(8) 0.0332(17) Uani 0.46(4) 1 d G . P A 2
H3B H 0.828462 -0.395243 0.604951 0.040 Uiso 0.46(4) 1 calc R U P A 2
C4B C 0.9016(8) -0.3297(9) 0.5502(8) 0.0327(18) Uani 0.46(4) 1 d G . P A 2
H4B H 0.908418 -0.393500 0.524172 0.039 Uiso 0.46(4) 1 calc R U P A 2
C5B C 0.9393(8) -0.2333(11) 0.5407(7) 0.0388(16) Uani 0.46(4) 1 d G . P A 2
H5B H 0.971318 -0.232572 0.508298 0.047 Uiso 0.46(4) 1 calc R U P A 2
C6B C 0.9290(8) -0.1379(8) 0.5796(8) 0.0336(16) Uani 0.46(4) 1 d G . P A 2
H6B H 0.954262 -0.073387 0.573205 0.040 Uiso 0.46(4) 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 90.48(5) . . ?
N002 Fe01 N006 94.80(6) . . ?
N001 Fe01 N006 91.26(5) . . ?
N002 Fe01 N004 175.48(5) . . ?
N001 Fe01 N004 91.08(5) . . ?
N006 Fe01 N004 80.93(5) . . ?
N002 Fe01 N003 92.26(5) . . ?
N001 Fe01 N003 172.14(5) . . ?
N006 Fe01 N003 95.85(5) . . ?
N004 Fe01 N003 86.75(5) . . ?
N002 Fe01 N005 90.06(5) . . ?
N001 Fe01 N005 91.32(5) . . ?
N006 Fe01 N005 174.47(5) . . ?
N004 Fe01 N005 94.14(5) . . ?
N003 Fe01 N005 81.31(5) . . ?
C020 N005 C016 117.76(12) . . ?
C020 N005 Fe01 128.66(10) . . ?
C016 N005 Fe01 113.46(9) . . ?
C032 N006 C028 118.51(13) . . ?
C032 N006 Fe01 127.08(12) . . ?
C028 N006 Fe01 114.40(10) . . ?
C015 N003 C003 117.30(12) . . ?
C015 N003 Fe01 114.64(9) . . ?
C003 N003 Fe01 127.53(9) . . ?
C027 N004 C021 118.96(13) . . ?
C027 N004 Fe01 115.52(11) . . ?
C021 N004 Fe01 125.07(9) . . ?
C002 N002 Fe01 168.01(12) . . ?
C001 N001 Fe01 162.31(11) . . ?
N003 C015 C016 116.36(13) . . ?
N005 C016 C017 122.77(12) . . ?
N005 C016 C015 113.51(12) . . ?
C017 C016 C015 123.71(13) . . ?
C004 C003 C008 120.01(12) . . ?
C004 C003 N003 120.42(12) . . ?
C008 C003 N003 119.57(13) . . ?
C022 C021 C026 120.58(13) . . ?
C022 C021 N004 120.00(13) . . ?
C026 C021 N004 119.33(13) . . ?
C023 C024 C025 118.46(13) . . ?
C023 C024 C1A 118.6(4) . . ?
C025 C024 C1A 122.9(4) . . ?
C023 C024 C1B 124.8(5) . . ?
C025 C024 C1B 116.4(5) . . ?
C008 C007 C006 121.09(13) . . ?
C013 C012 C011 119.60(13) . . ?
C011 C010 C009 121.11(13) . . ?
C021 C022 C023 119.66(13) . . ?
C007 C008 C003 119.76(13) . . ?
C026 C025 C024 121.49(13) . . ?
N002 C002 S002 179.49(14) . . ?
C003 C004 C005 119.96(13) . . ?
N005 C020 C019 122.50(13) . . ?
C004 C005 C006 121.06(14) . . ?
C010 C009 C014 118.12(13) . . ?
C010 C009 C006 121.31(12) . . ?
C014 C009 C006 120.53(13) . . ?
C016 C017 C018 118.87(13) . . ?
C007 C006 C005 118.11(12) . . ?
C007 C006 C009 121.92(12) . . ?
C005 C006 C009 119.93(13) . . ?
C019 C018 C017 118.59(13) . . ?
N001 C001 S001 176.84(13) . . ?
C012 C011 C010 120.08(14) . . ?
C025 C026 C021 119.06(13) . . ?
N006 C028 C029 122.68(15) . . ?
N006 C028 C027 113.31(13) . . ?
C029 C028 C027 124.01(16) . . ?
C013 C014 C009 120.82(14) . . ?
C012 C013 C014 120.26(14) . . ?
C022 C023 C024 120.72(14) . . ?
N004 C027 C028 115.74(14) . . ?
C018 C019 C020 119.47(13) . . ?
N006 C032 C031 121.36(17) . . ?
C030 C031 C032 120.03(17) . . ?
C030 C029 C028 118.39(18) . . ?
C031 C030 C029 119.00(16) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 116.9(6) . . ?
C6A C1A C024 122.2(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 123.3(6) . . ?
C6B C1B C024 116.3(7) . . ?
C1B C2B C3B 120.0 . . ?
C4B C3B C2B 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 1.9268(13) . ?
Fe01 N001 1.9327(12) . ?
Fe01 N006 1.9442(12) . ?
Fe01 N004 1.9525(13) . ?
Fe01 N003 1.9530(12) . ?
Fe01 N005 1.9574(11) . ?
S002 C002 1.6274(16) . ?
S001 C001 1.6272(15) . ?
N005 C020 1.3309(17) . ?
N005 C016 1.3466(17) . ?
N006 C032 1.3317(19) . ?
N006 C028 1.344(2) . ?
N003 C015 1.2835(17) . ?
N003 C003 1.4235(16) . ?
N004 C027 1.2757(19) . ?
N004 C021 1.4211(17) . ?
N002 C002 1.153(2) . ?
N001 C001 1.1515(19) . ?
C015 C016 1.4392(18) . ?
C016 C017 1.3753(18) . ?
C003 C004 1.374(2) . ?
C003 C008 1.3834(19) . ?
C021 C022 1.379(2) . ?
C021 C026 1.3815(19) . ?
C024 C023 1.384(2) . ?
C024 C025 1.387(2) . ?
C024 C1A 1.481(6) . ?
C024 C1B 1.484(6) . ?
C007 C008 1.3818(19) . ?
C007 C006 1.387(2) . ?
C012 C013 1.378(2) . ?
C012 C011 1.378(2) . ?
C010 C011 1.381(2) . ?
C010 C009 1.385(2) . ?
C022 C023 1.379(2) . ?
C025 C026 1.374(2) . ?
C004 C005 1.3814(18) . ?
C020 C019 1.3783(19) . ?
C005 C006 1.3900(19) . ?
C009 C014 1.3905(19) . ?
C009 C006 1.4745(18) . ?
C017 C018 1.378(2) . ?
C018 C019 1.374(2) . ?
C028 C029 1.380(2) . ?
C028 C027 1.440(2) . ?
C014 C013 1.380(2) . ?
C032 C031 1.383(2) . ?
C031 C030 1.366(3) . ?
C029 C030 1.375(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 . ?
