#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312183.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_2312183
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                 115.8468(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2381(2)
_cell_length_b                   12.25530(10)
_cell_length_c                   16.9184(2)
_cell_measurement_reflns_used    18797
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.0
_cell_measurement_theta_min      1.892
_cell_volume                     3216.60(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 0.939
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.63582
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.939
_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            23962
_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         25.080
_diffrn_reflns_theta_min         1.894
_exptl_absorpt_coefficient_mu    0.468
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0004(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   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7494
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0317
_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)+(0.0510P)²+1.0599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7031
_reflns_number_total             7494
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_120K.cif
_cod_data_source_block           SC2_120K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312183
_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 0.75546(2) 0.29040(2) 0.81330(2) 0.02271(7) Uani 1 1 d . . . . .
S002 S 0.54589(2) 0.33244(3) 0.91717(2) 0.02903(9) Uani 1 1 d . . . . .
S001 S 0.94763(2) 0.13790(3) 1.07794(2) 0.03288(9) Uani 1 1 d . . . . .
N005 N 0.71411(7) 0.13963(8) 0.79427(7) 0.0231(2) Uani 1 1 d . . . . .
N006 N 0.79939(8) 0.43813(9) 0.82280(7) 0.0293(2) Uani 1 1 d . . . . .
N003 N 0.66996(7) 0.30305(8) 0.69094(7) 0.0240(2) Uani 1 1 d . . . . .
N004 N 0.84030(7) 0.26605(9) 0.76748(7) 0.0253(2) Uani 1 1 d . . . . .
N002 N 0.67184(8) 0.32645(10) 0.85640(7) 0.0292(2) Uani 1 1 d . . . . .
N001 N 0.83981(8) 0.25653(9) 0.93129(7) 0.0275(2) Uani 1 1 d . . . . .
C015 C 0.63586(9) 0.21240(10) 0.65446(9) 0.0258(3) Uani 1 1 d . . . . .
H015 H 0.597883 0.208186 0.595166 0.031 Uiso 1 1 calc R U . . .
C016 C 0.65950(8) 0.11754(10) 0.71016(8) 0.0244(2) Uani 1 1 d . . . . .
C003 C 0.65013(8) 0.39734(10) 0.63642(8) 0.0250(3) Uani 1 1 d . . . . .
C021 C 0.85214(9) 0.16664(11) 0.73105(9) 0.0260(3) Uani 1 1 d . . . . .
C024 C 0.86528(9) -0.03071(11) 0.65820(9) 0.0285(3) Uani 1 1 d D . . . .
C007 C 0.60240(9) 0.58248(11) 0.60791(9) 0.0281(3) Uani 1 1 d . . . . .
H007 H 0.582715 0.645167 0.624343 0.034 Uiso 1 1 calc R U . . .
C012 C 0.57089(10) 0.86624(12) 0.37216(10) 0.0328(3) Uani 1 1 d . . . . .
H012 H 0.563219 0.928190 0.337801 0.039 Uiso 1 1 calc R U . . .
C010 C 0.56175(9) 0.67299(11) 0.38472(9) 0.0284(3) Uani 1 1 d . . . . .
H010 H 0.547261 0.604879 0.358019 0.034 Uiso 1 1 calc R U . . .
C022 C 0.83325(9) 0.16090(11) 0.64323(9) 0.0297(3) Uani 1 1 d . . . . .
H022 H 0.815611 0.223043 0.608312 0.036 Uiso 1 1 calc R U . . .
C008 C 0.62212(9) 0.49132(11) 0.66113(9) 0.0271(3) Uani 1 1 d . . . . .
H008 H 0.616578 0.493164 0.713383 0.033 Uiso 1 1 calc R U . . .
C025 C 0.88367(9) -0.02297(11) 0.74631(9) 0.0293(3) Uani 1 1 d . . . . .
H025 H 0.900069 -0.085266 0.781149 0.035 Uiso 1 1 calc R U . . .
C002 C 0.61980(9) 0.32904(10) 0.88200(8) 0.0255(3) Uani 1 1 d . . . . .
C004 C 0.65811(9) 0.39485(10) 0.55900(9) 0.0279(3) Uani 1 1 d . . . . .
H004 H 0.676451 0.331474 0.542017 0.034 Uiso 1 1 calc R U . . .
C020 C 0.73623(9) 0.05753(10) 0.85159(9) 0.0269(3) Uani 1 1 d . . . . .
H020 H 0.772198 0.071849 0.910299 0.032 Uiso 1 1 calc R U . . .
C005 C 0.63882(9) 0.48658(11) 0.50660(9) 0.0284(3) Uani 1 1 d . . . . .
H005 H 0.644293 0.484269 0.454318 0.034 Uiso 1 1 calc R U . . .
C009 C 0.59500(9) 0.68065(11) 0.47523(9) 0.0261(3) Uani 1 1 d . . . . .
C017 C 0.62859(9) 0.01448(11) 0.68158(9) 0.0295(3) Uani 1 1 d . . . . .
H017 H 0.591150 0.002059 0.622969 0.035 Uiso 1 1 calc R U . . .
C006 C 0.61144(9) 0.58214(10) 0.53040(9) 0.0260(3) Uani 1 1 d . . . . .
C018 C 0.65392(10) -0.07007(11) 0.74108(10) 0.0319(3) Uani 1 1 d . . . . .
H018 H 0.634886 -0.140872 0.723321 0.038 Uiso 1 1 calc R U . . .
C001 C 0.88521(9) 0.20986(10) 0.99334(9) 0.0257(3) Uani 1 1 d . . . . .
C011 C 0.54976(10) 0.76494(12) 0.33343(10) 0.0319(3) Uani 1 1 d . . . . .
H011 H 0.527418 0.758395 0.272713 0.038 Uiso 1 1 calc R U . . .
C026 C 0.87821(9) 0.07470(11) 0.78325(9) 0.0275(3) Uani 1 1 d . . . . .
H026 H 0.891919 0.078897 0.842767 0.033 Uiso 1 1 calc R U . . .
C028 C 0.86142(10) 0.45030(11) 0.79535(9) 0.0338(3) Uani 1 1 d . . . . .
C014 C 0.61528(10) 0.78334(11) 0.51298(10) 0.0310(3) Uani 1 1 d . . . . .
H014 H 0.637229 0.790413 0.573622 0.037 Uiso 1 1 calc R U . . .
C013 C 0.60337(10) 0.87532(11) 0.46188(10) 0.0346(3) Uani 1 1 d . . . . .
H013 H 0.617375 0.943666 0.488255 0.042 Uiso 1 1 calc R U . . .
C023 C 0.84058(10) 0.06270(12) 0.60723(9) 0.0312(3) Uani 1 1 d . . . . .
H023 H 0.828821 0.059233 0.548162 0.037 Uiso 1 1 calc R U . . .
C027 C 0.88074(10) 0.35106(12) 0.76227(10) 0.0323(3) Uani 1 1 d . . . . .
H027 H 0.920254 0.348852 0.738516 0.039 Uiso 1 1 calc R U . . .
C019 C 0.70791(9) -0.04752(11) 0.82725(9) 0.0297(3) Uani 1 1 d . . . . .
H019 H 0.725227 -0.102996 0.868918 0.036 Uiso 1 1 calc R U . . .
C032 C 0.77605(11) 0.52521(11) 0.85455(10) 0.0372(3) Uani 1 1 d . . . . .
H032 H 0.733775 0.517810 0.874375 0.045 Uiso 1 1 calc R U . . .
C031 C 0.81324(13) 0.62618(13) 0.85865(12) 0.0493(5) Uani 1 1 d . . . . .
H031 H 0.794705 0.686259 0.879373 0.059 Uiso 1 1 calc R U . . .
C029 C 0.90201(13) 0.54868(13) 0.79945(12) 0.0468(4) Uani 1 1 d . . . . .
H029 H 0.945011 0.554486 0.780479 0.056 Uiso 1 1 calc R U . . .
C030 C 0.87732(15) 0.63781(14) 0.83224(13) 0.0546(5) Uani 1 1 d . . . . .
H030 H 0.903798 0.705080 0.836422 0.065 Uiso 1 1 calc R U . . .
C1A C 0.8696(7) -0.1363(5) 0.6175(7) 0.0315(14) Uani 0.55(3) 1 d DG . P A 1
C2A C 0.8297(7) -0.2252(7) 0.6352(7) 0.0404(15) Uani 0.55(3) 1 d G . P A 1
H2A H 0.796298 -0.215383 0.665440 0.048 Uiso 0.55(3) 1 calc R U P A 1
C3A C 0.8396(7) -0.3289(5) 0.6076(7) 0.0451(14) Uani 0.55(3) 1 d G . P A 1
H3A H 0.812884 -0.388470 0.619395 0.054 Uiso 0.55(3) 1 calc R U P A 1
C4A C 0.8895(7) -0.3437(6) 0.5623(7) 0.0394(16) Uani 0.55(3) 1 d G . P A 1
H4A H 0.896158 -0.413045 0.543885 0.047 Uiso 0.55(3) 1 calc R U P A 1
C5A C 0.9295(6) -0.2547(9) 0.5447(5) 0.0386(14) Uani 0.55(3) 1 d G . P A 1
H5A H 0.962847 -0.264535 0.514418 0.046 Uiso 0.55(3) 1 calc R U P A 1
C6A C 0.9195(7) -0.1510(7) 0.5723(6) 0.0345(11) Uani 0.55(3) 1 d G . P A 1
H6A H 0.946262 -0.091447 0.560462 0.041 Uiso 0.55(3) 1 calc R U P A 1
C1B C 0.8793(9) -0.1369(6) 0.6253(9) 0.0295(14) Uani 0.45(3) 1 d DG . P A 2
C2B C 0.8448(9) -0.2352(8) 0.6359(7) 0.0323(15) Uani 0.45(3) 1 d G . P A 2
H2B H 0.813137 -0.237706 0.668474 0.039 Uiso 0.45(3) 1 calc R U P A 2
C3B C 0.8577(9) -0.3299(6) 0.5980(7) 0.0395(18) Uani 0.45(3) 1 d G . P A 2
H3B H 0.834641 -0.395667 0.605069 0.047 Uiso 0.45(3) 1 calc R U P A 2
C4B C 0.9051(9) -0.3262(9) 0.5493(7) 0.0397(19) Uani 0.45(3) 1 d G . P A 2
H4B H 0.913736 -0.389485 0.523912 0.048 Uiso 0.45(3) 1 calc R U P A 2
C5B C 0.9396(8) -0.2278(13) 0.5387(7) 0.0450(17) Uani 0.45(3) 1 d G . P A 2
H5B H 0.971327 -0.225342 0.506157 0.054 Uiso 0.45(3) 1 calc R U P A 2
C6B C 0.9267(9) -0.1332(9) 0.5767(9) 0.0452(19) Uani 0.45(3) 1 d G . P A 2
H6B H 0.949823 -0.067381 0.569562 0.054 Uiso 0.45(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 90.48(5) . . ?
N002 Fe01 N006 94.81(5) . . ?
N001 Fe01 N006 91.38(5) . . ?
N002 Fe01 N004 175.49(5) . . ?
N001 Fe01 N004 91.19(5) . . ?
N006 Fe01 N004 80.96(5) . . ?
N002 Fe01 N003 92.27(5) . . ?
N001 Fe01 N003 172.10(5) . . ?
N006 Fe01 N003 95.77(5) . . ?
N004 Fe01 N003 86.63(5) . . ?
N002 Fe01 N005 89.99(5) . . ?
N001 Fe01 N005 91.33(5) . . ?
N006 Fe01 N005 174.47(5) . . ?
N004 Fe01 N005 94.16(5) . . ?
N003 Fe01 N005 81.27(4) . . ?
C020 N005 C016 117.60(11) . . ?
C020 N005 Fe01 128.71(9) . . ?
C016 N005 Fe01 113.59(8) . . ?
C032 N006 C028 118.33(13) . . ?
C032 N006 Fe01 127.18(12) . . ?
C028 N006 Fe01 114.48(9) . . ?
C015 N003 C003 117.45(11) . . ?
C015 N003 Fe01 114.63(9) . . ?
C003 N003 Fe01 127.41(8) . . ?
C027 N004 C021 118.92(13) . . ?
C027 N004 Fe01 115.35(10) . . ?
C021 N004 Fe01 125.28(9) . . ?
C002 N002 Fe01 168.31(11) . . ?
C001 N001 Fe01 162.58(11) . . ?
N003 C015 C016 116.43(12) . . ?
N005 C016 C017 122.78(12) . . ?
N005 C016 C015 113.40(11) . . ?
C017 C016 C015 123.81(12) . . ?
C004 C003 C008 119.97(12) . . ?
C004 C003 N003 120.22(12) . . ?
C008 C003 N003 119.81(12) . . ?
C022 C021 C026 120.43(13) . . ?
C022 C021 N004 120.08(12) . . ?
C026 C021 N004 119.40(12) . . ?
C023 C024 C025 118.54(13) . . ?
C023 C024 C1B 123.4(5) . . ?
C025 C024 C1B 117.9(5) . . ?
C023 C024 C1A 119.8(4) . . ?
C025 C024 C1A 121.7(4) . . ?
C008 C007 C006 121.13(12) . . ?
C013 C012 C011 119.65(13) . . ?
C011 C010 C009 121.05(13) . . ?
C021 C022 C023 119.80(13) . . ?
C007 C008 C003 119.74(13) . . ?
C026 C025 C024 121.38(13) . . ?
N002 C002 S002 179.50(13) . . ?
C003 C004 C005 119.84(12) . . ?
N005 C020 C019 122.51(12) . . ?
C004 C005 C006 121.26(13) . . ?
C010 C009 C014 118.09(13) . . ?
C010 C009 C006 121.12(12) . . ?
C014 C009 C006 120.75(12) . . ?
C016 C017 C018 118.94(13) . . ?
C005 C006 C007 118.04(12) . . ?
C005 C006 C009 120.21(12) . . ?
C007 C006 C009 121.73(12) . . ?
C019 C018 C017 118.50(12) . . ?
N001 C001 S001 176.91(12) . . ?
C012 C011 C010 120.02(14) . . ?
C025 C026 C021 119.23(13) . . ?
N006 C028 C029 122.73(15) . . ?
N006 C028 C027 113.20(12) . . ?
C029 C028 C027 124.07(16) . . ?
C013 C014 C009 120.96(14) . . ?
C012 C013 C014 120.21(13) . . ?
C022 C023 C024 120.60(13) . . ?
N004 C027 C028 115.91(14) . . ?
C018 C019 C020 119.63(12) . . ?
N006 C032 C031 121.48(17) . . ?
C030 C031 C032 120.02(17) . . ?
C030 C029 C028 118.36(18) . . ?
C031 C030 C029 119.05(16) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 117.0(6) . . ?
C6A C1A C024 122.5(6) . . ?
C1A C2A C3A 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 124.4(7) . . ?
C6B C1B C024 115.5(7) . . ?
C3B C2B C1B 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 1.9290(13) . ?
Fe01 N001 1.9340(11) . ?
Fe01 N006 1.9418(11) . ?
Fe01 N004 1.9537(12) . ?
Fe01 N003 1.9548(11) . ?
Fe01 N005 1.9560(11) . ?
S002 C002 1.6249(15) . ?
S001 C001 1.6253(14) . ?
N005 C020 1.3325(16) . ?
N005 C016 1.3477(16) . ?
N006 C032 1.3334(19) . ?
N006 C028 1.347(2) . ?
N003 C015 1.2823(16) . ?
N003 C003 1.4240(16) . ?
N004 C027 1.2778(18) . ?
N004 C021 1.4198(17) . ?
N002 C002 1.154(2) . ?
N001 C001 1.1512(18) . ?
C015 C016 1.4391(17) . ?
C016 C017 1.3742(17) . ?
C003 C004 1.376(2) . ?
C003 C008 1.3822(18) . ?
C021 C022 1.3771(19) . ?
C021 C026 1.3804(18) . ?
C024 C023 1.384(2) . ?
C024 C025 1.385(2) . ?
C024 C1B 1.476(6) . ?
C024 C1A 1.482(5) . ?
C007 C008 1.3812(18) . ?
C007 C006 1.386(2) . ?
C012 C013 1.374(2) . ?
C012 C011 1.377(2) . ?
C010 C011 1.3817(19) . ?
C010 C009 1.3846(19) . ?
C022 C023 1.3792(19) . ?
C025 C026 1.3725(19) . ?
C004 C005 1.3795(18) . ?
C020 C019 1.3749(18) . ?
C005 C006 1.3864(18) . ?
C009 C014 1.3854(18) . ?
C009 C006 1.4759(17) . ?
C017 C018 1.3764(19) . ?
C018 C019 1.373(2) . ?
C028 C029 1.380(2) . ?
C028 C027 1.437(2) . ?
C014 C013 1.3804(19) . ?
C032 C031 1.381(2) . ?
C031 C030 1.367(3) . ?
C029 C030 1.374(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 . ?
