#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312178.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_2312178
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                 115.8247(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1815(2)
_cell_length_b                   12.25870(10)
_cell_length_c                   16.9189(2)
_cell_measurement_reflns_used    17516
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.001
_cell_measurement_theta_min      1.886
_cell_volume                     3207.62(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.63582
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.937
_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            23770
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        22.426
_diffrn_reflns_theta_max         25.079
_diffrn_reflns_theta_min         1.896
_exptl_absorpt_coefficient_mu    0.469
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0001(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   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7469
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.284
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0557P)²+1.1352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7000
_reflns_number_total             7469
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_105K.cif
_cod_data_source_block           SC2_105K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312178
_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 0.75573(2) 0.29076(2) 0.81293(2) 0.02109(7) Uani 1 1 d . . . . .
S002 S 0.54585(2) 0.33273(3) 0.91721(2) 0.02663(9) Uani 1 1 d . . . . .
S001 S 0.94761(2) 0.13783(3) 1.07757(2) 0.03001(10) Uani 1 1 d . . . . .
N005 N 0.71421(7) 0.14004(9) 0.79408(7) 0.0215(2) Uani 1 1 d . . . . .
N006 N 0.80000(8) 0.43841(9) 0.82250(8) 0.0270(2) Uani 1 1 d . . . . .
N003 N 0.67012(7) 0.30330(9) 0.69062(7) 0.0222(2) Uani 1 1 d . . . . .
N004 N 0.84103(8) 0.26613(9) 0.76741(7) 0.0236(2) Uani 1 1 d . . . . .
N002 N 0.67189(8) 0.32709(10) 0.85587(8) 0.0271(2) Uani 1 1 d . . . . .
N001 N 0.84021(8) 0.25704(9) 0.93098(8) 0.0256(2) Uani 1 1 d . . . . .
C015 C 0.63603(9) 0.21268(10) 0.65413(9) 0.0239(3) Uani 1 1 d . . . . .
H015 H 0.598089 0.208426 0.594808 0.029 Uiso 1 1 calc R U . . .
C016 C 0.65961(9) 0.11792(10) 0.70985(9) 0.0226(3) Uani 1 1 d . . . . .
C003 C 0.65029(9) 0.39760(10) 0.63613(9) 0.0230(3) Uani 1 1 d . . . . .
C021 C 0.85262(9) 0.16646(11) 0.73106(9) 0.0241(3) Uani 1 1 d . . . . .
C024 C 0.86502(9) -0.03121(12) 0.65814(9) 0.0261(3) Uani 1 1 d D . . . .
C007 C 0.60241(9) 0.58253(11) 0.60766(9) 0.0258(3) Uani 1 1 d . . . . .
H007 H 0.582850 0.645261 0.624228 0.031 Uiso 1 1 calc R U . . .
C012 C 0.57066(10) 0.86618(12) 0.37169(10) 0.0302(3) Uani 1 1 d . . . . .
H012 H 0.562973 0.928094 0.337310 0.036 Uiso 1 1 calc R U . . .
C010 C 0.56172(9) 0.67285(11) 0.38421(9) 0.0262(3) Uani 1 1 d . . . . .
H010 H 0.547519 0.604725 0.357525 0.031 Uiso 1 1 calc R U . . .
C022 C 0.83359(10) 0.16060(11) 0.64314(9) 0.0274(3) Uani 1 1 d . . . . .
H022 H 0.816118 0.222742 0.608224 0.033 Uiso 1 1 calc R U . . .
C008 C 0.62216(9) 0.49148(11) 0.66077(9) 0.0249(3) Uani 1 1 d . . . . .
H008 H 0.616542 0.493301 0.712998 0.030 Uiso 1 1 calc R U . . .
C025 C 0.88369(9) -0.02310(11) 0.74632(9) 0.0267(3) Uani 1 1 d . . . . .
H025 H 0.899950 -0.085355 0.781192 0.032 Uiso 1 1 calc R U . . .
C002 C 0.61987(9) 0.32949(10) 0.88169(9) 0.0239(3) Uani 1 1 d . . . . .
C004 C 0.65819(9) 0.39494(11) 0.55866(9) 0.0256(3) Uani 1 1 d . . . . .
H004 H 0.676573 0.331567 0.541680 0.031 Uiso 1 1 calc R U . . .
C020 C 0.73629(9) 0.05816(11) 0.85135(9) 0.0250(3) Uani 1 1 d . . . . .
H020 H 0.772191 0.072593 0.910069 0.030 Uiso 1 1 calc R U . . .
C005 C 0.63871(10) 0.48672(11) 0.50621(9) 0.0265(3) Uani 1 1 d . . . . .
H005 H 0.644148 0.484395 0.453897 0.032 Uiso 1 1 calc R U . . .
C009 C 0.59472(9) 0.68051(11) 0.47475(9) 0.0242(3) Uani 1 1 d . . . . .
C017 C 0.62872(9) 0.01470(11) 0.68116(9) 0.0273(3) Uani 1 1 d . . . . .
H017 H 0.591386 0.002149 0.622528 0.033 Uiso 1 1 calc R U . . .
C006 C 0.61124(9) 0.58215(11) 0.52993(9) 0.0242(3) Uani 1 1 d . . . . .
C018 C 0.65413(10) -0.06975(11) 0.74093(10) 0.0293(3) Uani 1 1 d . . . . .
H018 H 0.635104 -0.140567 0.723250 0.035 Uiso 1 1 calc R U . . .
C001 C 0.88543(9) 0.21021(10) 0.99292(9) 0.0241(3) Uani 1 1 d . . . . .
C011 C 0.54959(10) 0.76471(12) 0.33302(10) 0.0291(3) Uani 1 1 d . . . . .
H011 H 0.527167 0.758146 0.272319 0.035 Uiso 1 1 calc R U . . .
C026 C 0.87872(9) 0.07473(11) 0.78334(9) 0.0257(3) Uani 1 1 d . . . . .
H026 H 0.892782 0.079098 0.842907 0.031 Uiso 1 1 calc R U . . .
C028 C 0.86252(10) 0.45024(12) 0.79542(10) 0.0310(3) Uani 1 1 d . . . . .
C014 C 0.61491(10) 0.78338(11) 0.51263(10) 0.0288(3) Uani 1 1 d . . . . .
H014 H 0.636648 0.790457 0.573241 0.035 Uiso 1 1 calc R U . . .
C013 C 0.60314(11) 0.87530(12) 0.46152(11) 0.0317(3) Uani 1 1 d . . . . .
H013 H 0.617202 0.943624 0.487879 0.038 Uiso 1 1 calc R U . . .
C023 C 0.84054(10) 0.06232(12) 0.60721(10) 0.0288(3) Uani 1 1 d . . . . .
H023 H 0.828678 0.058753 0.548134 0.035 Uiso 1 1 calc R U . . .
C027 C 0.88180(10) 0.35082(12) 0.76243(10) 0.0295(3) Uani 1 1 d . . . . .
H027 H 0.921601 0.348413 0.738875 0.035 Uiso 1 1 calc R U . . .
C019 C 0.70808(10) -0.04713(11) 0.82706(10) 0.0275(3) Uani 1 1 d . . . . .
H019 H 0.725470 -0.102551 0.868761 0.033 Uiso 1 1 calc R U . . .
C032 C 0.77656(11) 0.52551(12) 0.85395(10) 0.0337(3) Uani 1 1 d . . . . .
H032 H 0.733887 0.518407 0.873457 0.040 Uiso 1 1 calc R U . . .
C031 C 0.81432(13) 0.62636(13) 0.85822(12) 0.0444(4) Uani 1 1 d . . . . .
H031 H 0.795769 0.686532 0.878877 0.053 Uiso 1 1 calc R U . . .
C029 C 0.90348(13) 0.54838(14) 0.79984(12) 0.0426(4) Uani 1 1 d . . . . .
H029 H 0.946928 0.553840 0.781267 0.051 Uiso 1 1 calc R U . . .
C030 C 0.87882(14) 0.63779(14) 0.83218(13) 0.0489(5) Uani 1 1 d . . . . .
H030 H 0.905506 0.704944 0.836298 0.059 Uiso 1 1 calc R U . . .
C1A C 0.8660(7) -0.1362(5) 0.6150(7) 0.0244(12) Uani 0.55(3) 1 d DG . P A 1
C2A C 0.8275(7) -0.2253(7) 0.6346(6) 0.0348(13) Uani 0.55(3) 1 d G . P A 1
H2A H 0.794253 -0.215273 0.665048 0.042 Uiso 0.55(3) 1 calc R U P A 1
C3A C 0.8388(7) -0.3294(5) 0.6086(6) 0.0402(14) Uani 0.55(3) 1 d G . P A 1
H3A H 0.813017 -0.389005 0.621739 0.048 Uiso 0.55(3) 1 calc R U P A 1
C4A C 0.8885(7) -0.3444(5) 0.5631(7) 0.0345(15) Uani 0.55(3) 1 d G . P A 1
H4A H 0.896044 -0.414008 0.545709 0.041 Uiso 0.55(3) 1 calc R U P A 1
C5A C 0.9270(7) -0.2553(8) 0.5435(5) 0.0342(14) Uani 0.55(3) 1 d G . P A 1
H5A H 0.960307 -0.265279 0.512986 0.041 Uiso 0.55(3) 1 calc R U P A 1
C6A C 0.9158(7) -0.1512(6) 0.5694(6) 0.0294(11) Uani 0.55(3) 1 d G . P A 1
H6A H 0.941544 -0.091546 0.556292 0.035 Uiso 0.55(3) 1 calc R U P A 1
C1B C 0.8822(8) -0.1385(6) 0.6285(7) 0.0225(13) Uani 0.45(3) 1 d DG . P A 2
C2B C 0.8455(8) -0.2356(7) 0.6382(6) 0.0267(14) Uani 0.45(3) 1 d G . P A 2
H2B H 0.814048 -0.237127 0.671183 0.032 Uiso 0.45(3) 1 calc R U P A 2
C3B C 0.8557(8) -0.3304(6) 0.5987(7) 0.0356(17) Uani 0.45(3) 1 d G . P A 2
H3B H 0.831126 -0.395372 0.605165 0.043 Uiso 0.45(3) 1 calc R U P A 2
C4B C 0.9027(8) -0.3281(9) 0.5494(7) 0.0352(18) Uani 0.45(3) 1 d G . P A 2
H4B H 0.909524 -0.391568 0.522971 0.042 Uiso 0.45(3) 1 calc R U P A 2
C5B C 0.9394(8) -0.2310(11) 0.5397(7) 0.0410(16) Uani 0.45(3) 1 d G . P A 2
H5B H 0.970842 -0.229519 0.506793 0.049 Uiso 0.45(3) 1 calc R U P A 2
C6B C 0.9292(8) -0.1362(8) 0.5793(8) 0.0371(16) Uani 0.45(3) 1 d G . P A 2
H6B H 0.953764 -0.071272 0.572810 0.045 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 90.46(5) . . ?
N002 Fe01 N006 94.77(5) . . ?
N001 Fe01 N006 91.30(5) . . ?
N002 Fe01 N004 175.48(5) . . ?
N001 Fe01 N004 91.13(5) . . ?
N006 Fe01 N004 80.97(5) . . ?
N002 Fe01 N003 92.27(5) . . ?
N001 Fe01 N003 172.12(5) . . ?
N006 Fe01 N003 95.84(5) . . ?
N004 Fe01 N003 86.71(5) . . ?
N002 Fe01 N005 90.01(5) . . ?
N001 Fe01 N005 91.31(5) . . ?
N006 Fe01 N005 174.54(5) . . ?
N004 Fe01 N005 94.18(5) . . ?
N003 Fe01 N005 81.31(5) . . ?
C020 N005 C016 117.65(11) . . ?
C020 N005 Fe01 128.75(10) . . ?
C016 N005 Fe01 113.49(9) . . ?
C032 N006 C028 118.34(13) . . ?
C032 N006 Fe01 127.23(12) . . ?
C028 N006 Fe01 114.42(10) . . ?
C015 N003 C003 117.47(12) . . ?
C015 N003 Fe01 114.65(9) . . ?
C003 N003 Fe01 127.36(9) . . ?
C027 N004 C021 119.14(13) . . ?
C027 N004 Fe01 115.35(11) . . ?
C021 N004 Fe01 125.06(9) . . ?
C002 N002 Fe01 168.09(11) . . ?
C001 N001 Fe01 162.36(11) . . ?
N003 C015 C016 116.42(12) . . ?
N005 C016 C017 122.78(12) . . ?
N005 C016 C015 113.43(11) . . ?
C017 C016 C015 123.78(12) . . ?
C004 C003 C008 120.01(12) . . ?
C004 C003 N003 120.16(12) . . ?
C008 C003 N003 119.83(12) . . ?
C022 C021 C026 120.49(13) . . ?
C022 C021 N004 119.99(12) . . ?
C026 C021 N004 119.44(13) . . ?
C023 C024 C025 118.38(13) . . ?
C023 C024 C1B 125.1(4) . . ?
C025 C024 C1B 116.1(5) . . ?
C023 C024 C1A 118.5(4) . . ?
C025 C024 C1A 123.0(4) . . ?
C008 C007 C006 121.14(13) . . ?
C013 C012 C011 119.58(13) . . ?
C011 C010 C009 121.05(13) . . ?
C023 C022 C021 119.75(13) . . ?
C007 C008 C003 119.79(13) . . ?
C026 C025 C024 121.50(13) . . ?
N002 C002 S002 179.48(13) . . ?
C003 C004 C005 119.75(13) . . ?
N005 C020 C019 122.56(13) . . ?
C004 C005 C006 121.32(13) . . ?
C010 C009 C014 118.13(13) . . ?
C010 C009 C006 121.17(12) . . ?
C014 C009 C006 120.65(13) . . ?
C016 C017 C018 118.78(13) . . ?
C005 C006 C007 117.98(12) . . ?
C005 C006 C009 120.21(13) . . ?
C007 C006 C009 121.79(12) . . ?
C019 C018 C017 118.62(13) . . ?
N001 C001 S001 176.90(13) . . ?
C012 C011 C010 120.12(14) . . ?
C025 C026 C021 119.16(13) . . ?
N006 C028 C029 122.63(15) . . ?
N006 C028 C027 113.17(12) . . ?
C029 C028 C027 124.19(16) . . ?
C013 C014 C009 120.88(14) . . ?
C012 C013 C014 120.24(14) . . ?
C022 C023 C024 120.70(13) . . ?
N004 C027 C028 115.99(14) . . ?
C018 C019 C020 119.56(13) . . ?
N006 C032 C031 121.40(17) . . ?
C030 C031 C032 120.17(17) . . ?
C030 C029 C028 118.66(18) . . ?
C031 C030 C029 118.78(16) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 117.1(5) . . ?
C6A C1A C024 122.0(5) . . ?
C3A C2A C1A 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 123.5(6) . . ?
C6B C1B C024 116.0(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 1.9270(13) . ?
Fe01 N001 1.9342(12) . ?
Fe01 N006 1.9425(12) . ?
Fe01 N004 1.9532(13) . ?
Fe01 N003 1.9539(11) . ?
Fe01 N005 1.9560(11) . ?
S002 C002 1.6266(16) . ?
S001 C001 1.6269(14) . ?
N005 C020 1.3304(17) . ?
N005 C016 1.3490(17) . ?
N006 C032 1.3312(19) . ?
N006 C028 1.347(2) . ?
N003 C015 1.2819(17) . ?
N003 C003 1.4242(16) . ?
N004 C027 1.2755(18) . ?
N004 C021 1.4204(17) . ?
N002 C002 1.154(2) . ?
N001 C001 1.1498(19) . ?
C015 C016 1.4387(17) . ?
C016 C017 1.3762(18) . ?
C003 C004 1.376(2) . ?
C003 C008 1.3811(18) . ?
C021 C022 1.379(2) . ?
C021 C026 1.3793(19) . ?
C024 C023 1.385(2) . ?
C024 C025 1.386(2) . ?
C024 C1B 1.482(6) . ?
C024 C1A 1.484(5) . ?
C007 C008 1.3794(18) . ?
C007 C006 1.388(2) . ?
C012 C013 1.377(2) . ?
C012 C011 1.378(2) . ?
C010 C011 1.3800(19) . ?
C010 C009 1.386(2) . ?
C022 C023 1.378(2) . ?
C025 C026 1.3727(19) . ?
C004 C005 1.3809(18) . ?
C020 C019 1.3771(18) . ?
C005 C006 1.3847(19) . ?
C009 C014 1.3884(19) . ?
C009 C006 1.4748(18) . ?
C017 C018 1.3785(19) . ?
C018 C019 1.372(2) . ?
C028 C029 1.379(2) . ?
C028 C027 1.438(2) . ?
C014 C013 1.381(2) . ?
C032 C031 1.383(2) . ?
C031 C030 1.366(3) . ?
C029 C030 1.372(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 . ?
