#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/22/2312200.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_2312200
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                 115.8561(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.27840(10)
_cell_length_b                   12.25090(10)
_cell_length_c                   16.91300(10)
_cell_measurement_reflns_used    19089
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.002
_cell_measurement_theta_min      1.896
_cell_volume                     3221.68(5)
_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  0.0275
_diffrn_reflns_av_unetI/netI     0.0269
_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       -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            24063
_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         25.079
_diffrn_reflns_theta_min         1.893
_exptl_absorpt_coefficient_mu    0.467
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0010(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   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7509
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0491P)²+1.0900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7025
_reflns_number_total             7509
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_132K.cif
_cod_data_source_block           SC2_132K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_cell_volume        3221.68(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312200
_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 0.75523(2) 0.29012(2) 0.81358(2) 0.02419(7) Uani 1 1 d . . . . .
S002 S 0.54592(2) 0.33224(3) 0.91715(2) 0.03116(9) Uani 1 1 d . . . . .
S001 S 0.94766(2) 0.13790(3) 1.07820(2) 0.03544(10) Uani 1 1 d . . . . .
N005 N 0.71397(7) 0.13924(8) 0.79439(7) 0.0244(2) Uani 1 1 d . . . . .
N006 N 0.79891(8) 0.43804(9) 0.82313(7) 0.0313(2) Uani 1 1 d . . . . .
N003 N 0.66977(7) 0.30293(9) 0.69119(7) 0.0255(2) Uani 1 1 d . . . . .
N004 N 0.83977(7) 0.26617(9) 0.76756(7) 0.0272(2) Uani 1 1 d . . . . .
N002 N 0.67179(8) 0.32597(10) 0.85680(8) 0.0311(2) Uani 1 1 d . . . . .
N001 N 0.83960(8) 0.25614(9) 0.93161(7) 0.0291(2) Uani 1 1 d . . . . .
C015 C 0.63568(9) 0.21226(10) 0.65468(9) 0.0272(3) Uani 1 1 d . . . . .
H015 H 0.597712 0.208093 0.595378 0.033 Uiso 1 1 calc R U . . .
C016 C 0.65931(8) 0.11723(10) 0.71039(8) 0.0260(2) Uani 1 1 d . . . . .
C003 C 0.65006(8) 0.39724(10) 0.63665(8) 0.0264(3) Uani 1 1 d . . . . .
C021 C 0.85164(9) 0.16673(11) 0.73105(9) 0.0276(3) Uani 1 1 d . . . . .
C024 C 0.86534(9) -0.03047(11) 0.65813(9) 0.0305(3) Uani 1 1 d D . . . .
C007 C 0.60252(9) 0.58241(11) 0.60827(9) 0.0300(3) Uani 1 1 d . . . . .
H007 H 0.582883 0.645104 0.624737 0.036 Uiso 1 1 calc R U . . .
C012 C 0.57099(10) 0.86622(12) 0.37241(10) 0.0356(3) Uani 1 1 d . . . . .
H012 H 0.563272 0.928168 0.337997 0.043 Uiso 1 1 calc R U . . .
C010 C 0.56189(9) 0.67302(11) 0.38501(9) 0.0304(3) Uani 1 1 d . . . . .
H010 H 0.547511 0.604895 0.358268 0.036 Uiso 1 1 calc R U . . .
C022 C 0.83296(10) 0.16107(11) 0.64318(9) 0.0318(3) Uani 1 1 d . . . . .
H022 H 0.815291 0.223232 0.608247 0.038 Uiso 1 1 calc R U . . .
C008 C 0.62208(9) 0.49123(11) 0.66137(9) 0.0287(3) Uani 1 1 d . . . . .
H008 H 0.616458 0.493004 0.713594 0.034 Uiso 1 1 calc R U . . .
C025 C 0.88373(9) -0.02281(11) 0.74633(9) 0.0310(3) Uani 1 1 d . . . . .
H025 H 0.900339 -0.085092 0.781210 0.037 Uiso 1 1 calc R U . . .
C002 C 0.61981(9) 0.32877(10) 0.88220(8) 0.0271(3) Uani 1 1 d . . . . .
C004 C 0.65809(9) 0.39485(10) 0.55937(9) 0.0293(3) Uani 1 1 d . . . . .
H004 H 0.676380 0.331451 0.542373 0.035 Uiso 1 1 calc R U . . .
C020 C 0.73621(9) 0.05703(11) 0.85160(9) 0.0287(3) Uani 1 1 d . . . . .
H020 H 0.772320 0.071251 0.910297 0.034 Uiso 1 1 calc R U . . .
C005 C 0.63899(9) 0.48663(11) 0.50700(9) 0.0302(3) Uani 1 1 d . . . . .
H005 H 0.644568 0.484388 0.454765 0.036 Uiso 1 1 calc R U . . .
C009 C 0.59512(9) 0.68063(11) 0.47559(9) 0.0277(3) Uani 1 1 d . . . . .
C017 C 0.62829(9) 0.01435(11) 0.68166(9) 0.0317(3) Uani 1 1 d . . . . .
H017 H 0.590870 0.002022 0.623033 0.038 Uiso 1 1 calc R U . . .
C006 C 0.61163(9) 0.58217(10) 0.53084(9) 0.0277(3) Uani 1 1 d . . . . .
C018 C 0.65362(10) -0.07029(11) 0.74126(10) 0.0344(3) Uani 1 1 d . . . . .
H018 H 0.634324 -0.141036 0.723541 0.041 Uiso 1 1 calc R U . . .
C001 C 0.88501(9) 0.20958(10) 0.99354(9) 0.0272(3) Uani 1 1 d . . . . .
C011 C 0.54976(10) 0.76505(12) 0.33378(10) 0.0340(3) Uani 1 1 d . . . . .
H011 H 0.527194 0.758546 0.273024 0.041 Uiso 1 1 calc R U . . .
C026 C 0.87793(9) 0.07466(11) 0.78318(9) 0.0294(3) Uani 1 1 d . . . . .
H026 H 0.891565 0.078742 0.842717 0.035 Uiso 1 1 calc R U . . .
C028 C 0.86052(10) 0.45036(12) 0.79537(10) 0.0363(3) Uani 1 1 d . . . . .
C014 C 0.61551(10) 0.78336(11) 0.51330(10) 0.0332(3) Uani 1 1 d . . . . .
H014 H 0.637506 0.790468 0.573973 0.040 Uiso 1 1 calc R U . . .
C013 C 0.60367(11) 0.87535(12) 0.46216(11) 0.0372(3) Uani 1 1 d . . . . .
H013 H 0.617852 0.943706 0.488535 0.045 Uiso 1 1 calc R U . . .
C023 C 0.84055(10) 0.06299(12) 0.60723(9) 0.0333(3) Uani 1 1 d . . . . .
H023 H 0.828883 0.059607 0.548158 0.040 Uiso 1 1 calc R U . . .
C027 C 0.87984(10) 0.35132(12) 0.76217(10) 0.0343(3) Uani 1 1 d . . . . .
H027 H 0.919115 0.349310 0.738219 0.041 Uiso 1 1 calc R U . . .
C019 C 0.70790(9) -0.04797(11) 0.82729(9) 0.0318(3) Uani 1 1 d . . . . .
H019 H 0.725424 -0.103559 0.868898 0.038 Uiso 1 1 calc R U . . .
C032 C 0.77564(11) 0.52500(12) 0.85509(10) 0.0398(3) Uani 1 1 d . . . . .
H032 H 0.733643 0.517459 0.875142 0.048 Uiso 1 1 calc R U . . .
C031 C 0.81261(14) 0.62602(13) 0.85902(13) 0.0533(5) Uani 1 1 d . . . . .
H031 H 0.794172 0.686046 0.879888 0.064 Uiso 1 1 calc R U . . .
C029 C 0.90066(13) 0.54883(14) 0.79916(12) 0.0511(4) Uani 1 1 d . . . . .
H029 H 0.943236 0.554785 0.779751 0.061 Uiso 1 1 calc R U . . .
C030 C 0.87632(15) 0.63793(14) 0.83228(14) 0.0596(6) Uani 1 1 d . . . . .
H030 H 0.902710 0.705239 0.836444 0.072 Uiso 1 1 calc R U . . .
C1A C 0.8687(7) -0.1354(5) 0.6161(7) 0.0309(13) Uani 0.55(3) 1 d DG . P A 1
C2A C 0.8296(7) -0.2248(7) 0.6344(6) 0.0434(14) Uani 0.55(3) 1 d G . P A 1
H2A H 0.796306 -0.215207 0.664664 0.052 Uiso 0.55(3) 1 calc R U P A 1
C3A C 0.8404(7) -0.3285(5) 0.6073(7) 0.0487(15) Uani 0.55(3) 1 d G . P A 1
H3A H 0.814232 -0.388329 0.619552 0.058 Uiso 0.55(3) 1 calc R U P A 1
C4A C 0.8902(7) -0.3428(6) 0.5621(7) 0.0429(16) Uani 0.55(3) 1 d G . P A 1
H4A H 0.897344 -0.412222 0.543983 0.051 Uiso 0.55(3) 1 calc R U P A 1
C5A C 0.9292(7) -0.2534(8) 0.5438(5) 0.0415(15) Uani 0.55(3) 1 d G . P A 1
H5A H 0.962531 -0.262993 0.513524 0.050 Uiso 0.55(3) 1 calc R U P A 1
C6A C 0.9185(7) -0.1497(6) 0.5708(7) 0.0362(12) Uani 0.55(3) 1 d G . P A 1
H6A H 0.944607 -0.089870 0.558635 0.043 Uiso 0.55(3) 1 calc R U P A 1
C1B C 0.8819(9) -0.1369(6) 0.6271(8) 0.0310(15) Uani 0.45(3) 1 d DG . P A 2
C2B C 0.8461(9) -0.2352(8) 0.6357(7) 0.0349(15) Uani 0.45(3) 1 d G . P A 2
H2B H 0.813799 -0.237990 0.667569 0.042 Uiso 0.45(3) 1 calc R U P A 2
C3B C 0.8586(9) -0.3293(6) 0.5968(7) 0.0446(18) Uani 0.45(3) 1 d G . P A 2
H3B H 0.834604 -0.394988 0.602557 0.054 Uiso 0.45(3) 1 calc R U P A 2
C4B C 0.9069(9) -0.3251(9) 0.5492(7) 0.0431(19) Uani 0.45(3) 1 d G . P A 2
H4B H 0.915192 -0.387996 0.523128 0.052 Uiso 0.45(3) 1 calc R U P A 2
C5B C 0.9427(8) -0.2268(12) 0.5406(7) 0.0496(18) Uani 0.45(3) 1 d G . P A 2
H5B H 0.974975 -0.224005 0.508712 0.060 Uiso 0.45(3) 1 calc R U P A 2
C6B C 0.9302(8) -0.1327(9) 0.5795(9) 0.0462(18) Uani 0.45(3) 1 d G . P A 2
H6B H 0.954171 -0.067005 0.573724 0.055 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 90.54(5) . . ?
N002 Fe01 N006 94.79(5) . . ?
N001 Fe01 N006 91.39(5) . . ?
N002 Fe01 N004 175.42(5) . . ?
N001 Fe01 N004 91.20(5) . . ?
N006 Fe01 N004 80.93(5) . . ?
N002 Fe01 N003 92.22(5) . . ?
N001 Fe01 N003 172.12(5) . . ?
N006 Fe01 N003 95.73(5) . . ?
N004 Fe01 N003 86.61(5) . . ?
N002 Fe01 N005 89.97(5) . . ?
N001 Fe01 N005 91.37(5) . . ?
N006 Fe01 N005 174.47(5) . . ?
N004 Fe01 N005 94.23(5) . . ?
N003 Fe01 N005 81.25(4) . . ?
C020 N005 C016 117.55(11) . . ?
C020 N005 Fe01 128.69(9) . . ?
C016 N005 Fe01 113.66(8) . . ?
C032 N006 C028 118.41(13) . . ?
C032 N006 Fe01 127.17(12) . . ?
C028 N006 Fe01 114.41(10) . . ?
C015 N003 C003 117.45(11) . . ?
C015 N003 Fe01 114.61(9) . . ?
C003 N003 Fe01 127.42(8) . . ?
C027 N004 C021 118.94(13) . . ?
C027 N004 Fe01 115.37(10) . . ?
C021 N004 Fe01 125.22(9) . . ?
C002 N002 Fe01 168.52(11) . . ?
C001 N001 Fe01 162.64(11) . . ?
N003 C015 C016 116.45(12) . . ?
N005 C016 C017 122.90(12) . . ?
N005 C016 C015 113.38(11) . . ?
C017 C016 C015 123.71(12) . . ?
C004 C003 C008 119.96(12) . . ?
C004 C003 N003 120.28(12) . . ?
C008 C003 N003 119.76(12) . . ?
C022 C021 C026 120.31(13) . . ?
C022 C021 N004 120.10(12) . . ?
C026 C021 N004 119.51(12) . . ?
C023 C024 C025 118.50(13) . . ?
C023 C024 C1B 124.3(5) . . ?
C025 C024 C1B 116.9(5) . . ?
C023 C024 C1A 119.1(4) . . ?
C025 C024 C1A 122.4(4) . . ?
C008 C007 C006 121.12(12) . . ?
C013 C012 C011 119.64(13) . . ?
C011 C010 C009 121.02(13) . . ?
C021 C022 C023 119.79(13) . . ?
C007 C008 C003 119.75(13) . . ?
C026 C025 C024 121.36(13) . . ?
N002 C002 S002 179.48(13) . . ?
C003 C004 C005 119.90(12) . . ?
N005 C020 C019 122.57(12) . . ?
C004 C005 C006 121.19(13) . . ?
C010 C009 C014 118.03(13) . . ?
C010 C009 C006 121.19(12) . . ?
C014 C009 C006 120.74(12) . . ?
C016 C017 C018 118.79(13) . . ?
C007 C006 C005 118.06(12) . . ?
C007 C006 C009 121.77(12) . . ?
C005 C006 C009 120.15(12) . . ?
C019 C018 C017 118.56(13) . . ?
N001 C001 S001 177.03(12) . . ?
C012 C011 C010 120.13(14) . . ?
C025 C026 C021 119.34(13) . . ?
N006 C028 C029 122.69(16) . . ?
N006 C028 C027 113.30(12) . . ?
C029 C028 C027 124.01(16) . . ?
C013 C014 C009 120.99(14) . . ?
C012 C013 C014 120.19(14) . . ?
C022 C023 C024 120.67(13) . . ?
N004 C027 C028 115.88(14) . . ?
C018 C019 C020 119.58(13) . . ?
N006 C032 C031 121.38(18) . . ?
C030 C031 C032 120.10(17) . . ?
C030 C029 C028 118.48(19) . . ?
C031 C030 C029 118.92(16) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 116.9(5) . . ?
C6A C1A C024 122.4(5) . . ?
C1A C2A C3A 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 124.2(7) . . ?
C6B C1B C024 115.5(7) . . ?
C1B C2B C3B 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 1.9301(13) . ?
Fe01 N001 1.9353(11) . ?
Fe01 N006 1.9424(11) . ?
Fe01 N004 1.9538(12) . ?
Fe01 N003 1.9555(11) . ?
Fe01 N005 1.9567(11) . ?
S002 C002 1.6245(15) . ?
S001 C001 1.6252(14) . ?
N005 C020 1.3319(16) . ?
N005 C016 1.3464(16) . ?
N006 C032 1.3336(19) . ?
N006 C028 1.346(2) . ?
N003 C015 1.2825(16) . ?
N003 C003 1.4240(16) . ?
N004 C027 1.2770(18) . ?
N004 C021 1.4206(17) . ?
N002 C002 1.153(2) . ?
N001 C001 1.1494(18) . ?
C015 C016 1.4403(17) . ?
C016 C017 1.3728(18) . ?
C003 C004 1.3736(19) . ?
C003 C008 1.3823(18) . ?
C021 C022 1.3780(19) . ?
C021 C026 1.3809(18) . ?
C024 C023 1.383(2) . ?
C024 C025 1.386(2) . ?
C024 C1B 1.480(6) . ?
C024 C1A 1.482(5) . ?
C007 C008 1.3798(18) . ?
C007 C006 1.386(2) . ?
C012 C013 1.374(2) . ?
C012 C011 1.374(2) . ?
C010 C011 1.3810(19) . ?
C010 C009 1.3850(19) . ?
C022 C023 1.379(2) . ?
C025 C026 1.3708(19) . ?
C004 C005 1.3793(18) . ?
C020 C019 1.3739(18) . ?
C005 C006 1.3864(18) . ?
C009 C014 1.3852(19) . ?
C009 C006 1.4755(17) . ?
C017 C018 1.3777(19) . ?
C018 C019 1.372(2) . ?
C028 C029 1.379(2) . ?
C028 C027 1.436(2) . ?
C014 C013 1.3804(19) . ?
C032 C031 1.381(2) . ?
C031 C030 1.368(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 . ?
