#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/22/2312216.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_2312216
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                 115.8553(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.37230(10)
_cell_length_b                   12.24730(10)
_cell_length_c                   16.90590(10)
_cell_measurement_reflns_used    18693
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.989
_cell_measurement_theta_min      1.885
_cell_volume                     3236.90(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  0.0356
_diffrn_reflns_av_unetI/netI     0.0338
_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            24219
_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         25.078
_diffrn_reflns_theta_min         1.890
_exptl_absorpt_coefficient_mu    0.465
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.054
_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   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7555
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0335
_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)+(0.0505P)²+0.8832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7018
_reflns_number_total             7555
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_165K.cif
_cod_data_source_block           SC2_165K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312216
_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 0.75478(2) 0.28957(2) 0.81425(2) 0.02939(7) Uani 1 1 d . . . . .
S002 S 0.54613(2) 0.33197(3) 0.91711(2) 0.03811(10) Uani 1 1 d . . . . .
S001 S 0.94764(3) 0.13766(3) 1.07851(3) 0.04407(11) Uani 1 1 d . . . . .
N005 N 0.71374(7) 0.13852(9) 0.79467(7) 0.0293(2) Uani 1 1 d . . . . .
N006 N 0.79792(9) 0.43779(9) 0.82374(8) 0.0384(3) Uani 1 1 d . . . . .
N003 N 0.66950(8) 0.30260(9) 0.69167(7) 0.0308(2) Uani 1 1 d . . . . .
N004 N 0.83869(8) 0.26619(9) 0.76756(7) 0.0328(2) Uani 1 1 d . . . . .
N002 N 0.67180(8) 0.32479(10) 0.85767(8) 0.0377(3) Uani 1 1 d . . . . .
N001 N 0.83901(8) 0.25504(10) 0.93219(8) 0.0349(2) Uani 1 1 d . . . . .
C015 C 0.63558(9) 0.21201(10) 0.65521(9) 0.0331(3) Uani 1 1 d . . . . .
H015 H 0.597751 0.207910 0.595905 0.040 Uiso 1 1 calc R U . . .
C016 C 0.65903(9) 0.11694(11) 0.71078(9) 0.0316(3) Uani 1 1 d . . . . .
C003 C 0.64992(9) 0.39705(11) 0.63729(9) 0.0316(3) Uani 1 1 d . . . . .
C021 C 0.85077(9) 0.16694(11) 0.73088(9) 0.0333(3) Uani 1 1 d . . . . .
C024 C 0.86577(9) -0.02950(12) 0.65800(10) 0.0365(3) Uani 1 1 d D . . . .
C007 C 0.60274(10) 0.58215(11) 0.60888(9) 0.0363(3) Uani 1 1 d . . . . .
H007 H 0.583186 0.644874 0.625304 0.044 Uiso 1 1 calc R U . . .
C012 C 0.57133(11) 0.86604(13) 0.37305(11) 0.0433(3) Uani 1 1 d . . . . .
H012 H 0.563658 0.927990 0.338599 0.052 Uiso 1 1 calc R U . . .
C010 C 0.56206(10) 0.67294(12) 0.38566(10) 0.0374(3) Uani 1 1 d . . . . .
H010 H 0.547707 0.604782 0.358920 0.045 Uiso 1 1 calc R U . . .
C022 C 0.83236(10) 0.16158(12) 0.64313(10) 0.0383(3) Uani 1 1 d . . . . .
H022 H 0.814396 0.223717 0.608167 0.046 Uiso 1 1 calc R U . . .
C008 C 0.62201(9) 0.49099(11) 0.66194(9) 0.0349(3) Uani 1 1 d . . . . .
H008 H 0.616248 0.492734 0.714097 0.042 Uiso 1 1 calc R U . . .
C025 C 0.88364(9) -0.02235(12) 0.74613(10) 0.0376(3) Uani 1 1 d . . . . .
H025 H 0.900308 -0.084708 0.780946 0.045 Uiso 1 1 calc R U . . .
C002 C 0.61988(9) 0.32814(10) 0.88273(8) 0.0326(3) Uani 1 1 d . . . . .
C004 C 0.65813(10) 0.39470(11) 0.56000(9) 0.0357(3) Uani 1 1 d . . . . .
H004 H 0.676395 0.331334 0.543016 0.043 Uiso 1 1 calc R U . . .
C020 C 0.73600(9) 0.05601(11) 0.85167(9) 0.0345(3) Uani 1 1 d . . . . .
H020 H 0.772314 0.069992 0.910325 0.041 Uiso 1 1 calc R U . . .
C005 C 0.63921(10) 0.48650(11) 0.50781(10) 0.0368(3) Uani 1 1 d . . . . .
H005 H 0.644818 0.484295 0.455579 0.044 Uiso 1 1 calc R U . . .
C009 C 0.59550(9) 0.68056(11) 0.47632(9) 0.0335(3) Uani 1 1 d . . . . .
C017 C 0.62794(10) 0.01407(12) 0.68203(10) 0.0391(3) Uani 1 1 d . . . . .
H017 H 0.590396 0.001930 0.623449 0.047 Uiso 1 1 calc R U . . .
C006 C 0.61200(9) 0.58196(11) 0.53153(9) 0.0331(3) Uani 1 1 d . . . . .
C018 C 0.65331(11) -0.07080(12) 0.74141(11) 0.0416(3) Uani 1 1 d . . . . .
H018 H 0.634083 -0.141522 0.723573 0.050 Uiso 1 1 calc R U . . .
C001 C 0.88468(9) 0.20885(11) 0.99397(9) 0.0328(3) Uani 1 1 d . . . . .
C011 C 0.54970(10) 0.76496(13) 0.33440(10) 0.0418(3) Uani 1 1 d . . . . .
H011 H 0.526699 0.758516 0.273571 0.050 Uiso 1 1 calc R U . . .
C026 C 0.87721(9) 0.07500(12) 0.78299(9) 0.0357(3) Uani 1 1 d . . . . .
H026 H 0.890538 0.078934 0.842497 0.043 Uiso 1 1 calc R U . . .
C028 C 0.85877(11) 0.45055(13) 0.79531(10) 0.0448(4) Uani 1 1 d . . . . .
C014 C 0.61610(11) 0.78328(12) 0.51401(11) 0.0407(3) Uani 1 1 d . . . . .
H014 H 0.638194 0.790457 0.574723 0.049 Uiso 1 1 calc R U . . .
C013 C 0.60427(12) 0.87516(12) 0.46269(12) 0.0458(4) Uani 1 1 d . . . . .
H013 H 0.618719 0.943524 0.489033 0.055 Uiso 1 1 calc R U . . .
C023 C 0.84065(10) 0.06390(13) 0.60728(10) 0.0405(3) Uani 1 1 d . . . . .
H023 H 0.829184 0.060759 0.548216 0.049 Uiso 1 1 calc R U . . .
C027 C 0.87812(11) 0.35166(13) 0.76182(10) 0.0417(3) Uani 1 1 d . . . . .
H027 H 0.916909 0.350005 0.737510 0.050 Uiso 1 1 calc R U . . .
C019 C 0.70753(10) -0.04874(12) 0.82740(10) 0.0386(3) Uani 1 1 d . . . . .
H019 H 0.724890 -0.104401 0.868981 0.046 Uiso 1 1 calc R U . . .
C032 C 0.77481(12) 0.52442(13) 0.85613(11) 0.0487(4) Uani 1 1 d . . . . .
H032 H 0.733374 0.516518 0.876612 0.058 Uiso 1 1 calc R U . . .
C031 C 0.81119(16) 0.62550(14) 0.85983(14) 0.0655(6) Uani 1 1 d . . . . .
H031 H 0.793173 0.685242 0.881341 0.079 Uiso 1 1 calc R U . . .
C029 C 0.89800(15) 0.54928(15) 0.79857(14) 0.0632(5) Uani 1 1 d . . . . .
H029 H 0.939965 0.555745 0.778679 0.076 Uiso 1 1 calc R U . . .
C030 C 0.87351(18) 0.63819(15) 0.83205(16) 0.0747(7) Uani 1 1 d . . . . .
H030 H 0.899097 0.705880 0.835656 0.090 Uiso 1 1 calc R U . . .
C1A C 0.8717(8) -0.1345(5) 0.6163(8) 0.0406(15) Uani 0.54(3) 1 d DG . P A 1
C2A C 0.8304(7) -0.2232(8) 0.6322(6) 0.0537(16) Uani 0.54(3) 1 d G . P A 1
H2A H 0.796001 -0.212976 0.661029 0.064 Uiso 0.54(3) 1 calc R U P A 1
C3A C 0.8406(7) -0.3270(5) 0.6050(6) 0.0612(17) Uani 0.54(3) 1 d G . P A 1
H3A H 0.812984 -0.386324 0.615583 0.073 Uiso 0.54(3) 1 calc R U P A 1
C4A C 0.8920(7) -0.3422(6) 0.5619(7) 0.0555(18) Uani 0.54(3) 1 d G . P A 1
H4A H 0.898856 -0.411733 0.543667 0.067 Uiso 0.54(3) 1 calc R U P A 1
C5A C 0.9333(6) -0.2536(10) 0.5460(6) 0.0520(17) Uani 0.54(3) 1 d G . P A 1
H5A H 0.967744 -0.263795 0.517196 0.062 Uiso 0.54(3) 1 calc R U P A 1
C6A C 0.9231(7) -0.1497(7) 0.5733(7) 0.0482(13) Uani 0.54(3) 1 d G . P A 1
H6A H 0.950762 -0.090446 0.562642 0.058 Uiso 0.54(3) 1 calc R U P A 1
C1B C 0.8803(9) -0.1350(6) 0.6256(9) 0.0408(16) Uani 0.46(3) 1 d DG . P A 2
C2B C 0.8476(9) -0.2350(8) 0.6354(7) 0.0455(16) Uani 0.46(3) 1 d G . P A 2
H2B H 0.815852 -0.239493 0.667619 0.055 Uiso 0.46(3) 1 calc R U P A 2
C3B C 0.8623(10) -0.3282(6) 0.5971(7) 0.057(2) Uani 0.46(3) 1 d G . P A 2
H3B H 0.840360 -0.395096 0.603692 0.069 Uiso 0.46(3) 1 calc R U P A 2
C4B C 0.9097(8) -0.3215(10) 0.5490(7) 0.055(2) Uani 0.46(3) 1 d G . P A 2
H4B H 0.919505 -0.383866 0.523361 0.066 Uiso 0.46(3) 1 calc R U P A 2
C5B C 0.9424(7) -0.2215(13) 0.5392(7) 0.0583(19) Uani 0.46(3) 1 d G . P A 2
H5B H 0.974142 -0.217033 0.506955 0.070 Uiso 0.46(3) 1 calc R U P A 2
C6B C 0.9277(8) -0.1283(9) 0.5775(9) 0.0566(19) Uani 0.46(3) 1 d G . P A 2
H6B H 0.949635 -0.061429 0.570881 0.068 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 90.66(5) . . ?
N002 Fe01 N006 94.87(6) . . ?
N001 Fe01 N006 91.60(5) . . ?
N002 Fe01 N004 175.40(5) . . ?
N001 Fe01 N004 91.26(5) . . ?
N006 Fe01 N004 80.90(6) . . ?
N002 Fe01 N005 89.89(5) . . ?
N001 Fe01 N005 91.35(5) . . ?
N006 Fe01 N005 174.37(5) . . ?
N004 Fe01 N005 94.24(5) . . ?
N002 Fe01 N003 92.20(5) . . ?
N001 Fe01 N003 171.98(5) . . ?
N006 Fe01 N003 95.61(5) . . ?
N004 Fe01 N003 86.45(5) . . ?
N005 Fe01 N003 81.17(5) . . ?
C020 N005 C016 117.55(11) . . ?
C020 N005 Fe01 128.69(9) . . ?
C016 N005 Fe01 113.68(9) . . ?
C032 N006 C028 118.53(14) . . ?
C032 N006 Fe01 127.06(13) . . ?
C028 N006 Fe01 114.39(10) . . ?
C015 N003 C003 117.57(12) . . ?
C015 N003 Fe01 114.55(9) . . ?
C003 N003 Fe01 127.37(9) . . ?
C027 N004 C021 118.79(13) . . ?
C027 N004 Fe01 115.39(11) . . ?
C021 N004 Fe01 125.35(9) . . ?
C002 N002 Fe01 169.06(12) . . ?
C001 N001 Fe01 163.03(11) . . ?
N003 C015 C016 116.53(12) . . ?
N005 C016 C017 122.78(13) . . ?
N005 C016 C015 113.47(11) . . ?
C017 C016 C015 123.75(12) . . ?
C004 C003 C008 119.97(12) . . ?
C004 C003 N003 120.14(12) . . ?
C008 C003 N003 119.89(12) . . ?
C022 C021 C026 120.38(13) . . ?
C022 C021 N004 120.14(13) . . ?
C026 C021 N004 119.41(13) . . ?
C023 C024 C025 118.50(14) . . ?
C023 C024 C1B 123.8(5) . . ?
C025 C024 C1B 117.6(5) . . ?
C023 C024 C1A 119.3(5) . . ?
C025 C024 C1A 122.2(5) . . ?
C008 C007 C006 121.17(13) . . ?
C013 C012 C011 119.67(14) . . ?
C011 C010 C009 121.00(14) . . ?
C021 C022 C023 119.75(14) . . ?
C007 C008 C003 119.71(13) . . ?
C026 C025 C024 121.24(14) . . ?
N002 C002 S002 179.37(14) . . ?
C003 C004 C005 119.80(13) . . ?
N005 C020 C019 122.68(13) . . ?
C004 C005 C006 121.33(14) . . ?
C014 C009 C010 118.03(13) . . ?
C014 C009 C006 120.82(13) . . ?
C010 C009 C006 121.11(13) . . ?
C016 C017 C018 118.88(13) . . ?
C005 C006 C007 118.01(13) . . ?
C005 C006 C009 120.30(13) . . ?
C007 C006 C009 121.67(12) . . ?
C019 C018 C017 118.54(13) . . ?
N001 C001 S001 177.03(13) . . ?
C012 C011 C010 120.12(15) . . ?
C025 C026 C021 119.32(13) . . ?
N006 C028 C029 122.61(18) . . ?
N006 C028 C027 113.42(13) . . ?
C029 C028 C027 123.98(18) . . ?
C013 C014 C009 120.90(15) . . ?
C012 C013 C014 120.28(15) . . ?
C022 C023 C024 120.79(14) . . ?
N004 C027 C028 115.79(15) . . ?
C018 C019 C020 119.53(13) . . ?
N006 C032 C031 121.2(2) . . ?
C030 C031 C032 120.24(19) . . ?
C028 C029 C030 118.3(2) . . ?
C031 C030 C029 119.02(18) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 115.8(6) . . ?
C6A C1A C024 123.8(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 125.8(7) . . ?
C6B C1B C024 114.1(7) . . ?
C1B C2B C3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C3B C4B C5B 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 1.9303(14) . ?
Fe01 N001 1.9367(12) . ?
Fe01 N006 1.9436(12) . ?
Fe01 N004 1.9579(13) . ?
Fe01 N005 1.9582(11) . ?
Fe01 N003 1.9588(11) . ?
S002 C002 1.6222(16) . ?
S001 C001 1.6235(14) . ?
N005 C020 1.3320(17) . ?
N005 C016 1.3450(17) . ?
N006 C032 1.334(2) . ?
N006 C028 1.348(2) . ?
N003 C015 1.2811(17) . ?
N003 C003 1.4234(16) . ?
N004 C027 1.2776(19) . ?
N004 C021 1.4211(18) . ?
N002 C002 1.152(2) . ?
N001 C001 1.1480(19) . ?
C015 C016 1.4389(18) . ?
C016 C017 1.3735(18) . ?
C003 C004 1.375(2) . ?
C003 C008 1.3816(19) . ?
C021 C022 1.376(2) . ?
C021 C026 1.3792(19) . ?
C024 C023 1.381(2) . ?
C024 C025 1.386(2) . ?
C024 C1B 1.468(6) . ?
C024 C1A 1.491(5) . ?
C007 C008 1.3790(19) . ?
C007 C006 1.385(2) . ?
C012 C013 1.371(2) . ?
C012 C011 1.374(2) . ?
C010 C011 1.380(2) . ?
C010 C009 1.385(2) . ?
C022 C023 1.377(2) . ?
C025 C026 1.372(2) . ?
C004 C005 1.3776(19) . ?
C020 C019 1.3719(19) . ?
C005 C006 1.3843(19) . ?
C009 C014 1.385(2) . ?
C009 C006 1.4758(18) . ?
C017 C018 1.377(2) . ?
C018 C019 1.371(2) . ?
C028 C029 1.377(2) . ?
C028 C027 1.437(2) . ?
C014 C013 1.380(2) . ?
C032 C031 1.379(3) . ?
C031 C030 1.364(4) . ?
C029 C030 1.377(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 . ?
