#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312195.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_2312195
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                 115.7397(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3421(2)
_cell_length_b                   12.48360(10)
_cell_length_c                   17.2399(2)
_cell_measurement_reflns_used    10176
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.744
_cell_measurement_theta_min      1.855
_cell_volume                     3361.97(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 0.938
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.63582
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.938
_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            25238
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        22.426
_diffrn_reflns_theta_max         25.079
_diffrn_reflns_theta_min         1.868
_exptl_absorpt_coefficient_mu    0.447
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0085(8)
_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   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7835
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0393
_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)+(0.0596P)²+0.5334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6678
_reflns_number_total             7835
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_270K.cif
_cod_data_source_block           SC2_270K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_cell_volume        3361.96(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312195
_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 0.75903(2) 0.30329(2) 0.82566(2) 0.05684(10) Uani 1 1 d . . . . .
S002 S 0.54555(4) 0.34311(5) 0.92182(3) 0.07760(15) Uani 1 1 d . . . . .
S001 S 0.95226(4) 0.11445(5) 1.07034(4) 0.08451(17) Uani 1 1 d . . . . .
N005 N 0.71072(9) 0.14242(11) 0.79357(9) 0.0568(3) Uani 1 1 d . . . . .
N006 N 0.81087(12) 0.45673(12) 0.82169(10) 0.0725(4) Uani 1 1 d . . . . .
N003 N 0.66754(9) 0.31045(11) 0.68784(9) 0.0565(3) Uani 1 1 d . . . . .
N004 N 0.84794(9) 0.27524(11) 0.76580(9) 0.0562(3) Uani 1 1 d . . . . .
N002 N 0.67208(14) 0.36057(17) 0.86701(12) 0.0866(5) Uani 1 1 d . . . . .
N001 N 0.84801(11) 0.25339(14) 0.94461(10) 0.0715(4) Uani 1 1 d . . . . .
C015 C 0.63969(12) 0.21949(14) 0.65533(11) 0.0620(4) Uani 1 1 d . . . . .
H015 H 0.605211 0.213032 0.596545 0.074 Uiso 1 1 calc R U . . .
C016 C 0.66168(11) 0.12538(14) 0.71000(11) 0.0587(4) Uani 1 1 d . . . . .
C003 C 0.64806(11) 0.39977(13) 0.63185(10) 0.0569(4) Uani 1 1 d . . . . .
C021 C 0.85750(11) 0.17815(13) 0.72868(11) 0.0564(4) Uani 1 1 d . . . . .
C024 C 0.86652(11) -0.01568(15) 0.65534(11) 0.0629(4) Uani 1 1 d D . . . .
C007 C 0.60429(13) 0.58249(15) 0.60247(12) 0.0676(4) Uani 1 1 d . . . . .
H007 H 0.586924 0.645625 0.618807 0.081 Uiso 1 1 calc R U . . .
C012 C 0.56869(16) 0.85238(19) 0.36496(16) 0.0874(6) Uani 1 1 d . . . . .
H012 H 0.561564 0.911967 0.330123 0.105 Uiso 1 1 calc R U . . .
C010 C 0.55973(13) 0.66423(17) 0.38095(13) 0.0705(5) Uani 1 1 d . . . . .
H010 H 0.545265 0.596764 0.355866 0.085 Uiso 1 1 calc R U . . .
C022 C 0.83908(13) 0.17253(15) 0.64239(11) 0.0643(4) Uani 1 1 d . . . . .
H022 H 0.823082 0.233950 0.608538 0.077 Uiso 1 1 calc R U . . .
C008 C 0.62384(12) 0.49498(15) 0.65592(11) 0.0649(4) Uani 1 1 d . . . . .
H008 H 0.620787 0.499747 0.708347 0.078 Uiso 1 1 calc R U . . .
C025 C 0.88397(11) -0.00881(14) 0.74132(11) 0.0629(4) Uani 1 1 d . . . . .
H025 H 0.898970 -0.070397 0.775004 0.075 Uiso 1 1 calc R U . . .
C002 C 0.61941(13) 0.35263(15) 0.88992(11) 0.0640(4) Uani 1 1 d . . . . .
C004 C 0.65328(13) 0.39462(14) 0.55515(12) 0.0650(4) Uani 1 1 d . . . . .
H004 H 0.669561 0.330979 0.538425 0.078 Uiso 1 1 calc R U . . .
C020 C 0.73105(12) 0.05867(15) 0.84621(12) 0.0653(4) Uani 1 1 d . . . . .
H020 H 0.764448 0.069920 0.904703 0.078 Uiso 1 1 calc R U . . .
C005 C 0.63467(13) 0.48263(15) 0.50274(12) 0.0671(4) Uani 1 1 d . . . . .
H005 H 0.638797 0.477730 0.450847 0.080 Uiso 1 1 calc R U . . .
C009 C 0.59318(12) 0.67386(15) 0.46912(12) 0.0640(4) Uani 1 1 d . . . . .
C017 C 0.63353(14) 0.02534(16) 0.67752(13) 0.0752(5) Uani 1 1 d . . . . .
H017 H 0.599696 0.015578 0.618922 0.090 Uiso 1 1 calc R U . . .
C006 C 0.60986(11) 0.57879(14) 0.52509(11) 0.0617(4) Uani 1 1 d . . . . .
C018 C 0.65614(15) -0.06046(16) 0.73302(16) 0.0827(6) Uani 1 1 d . . . . .
H018 H 0.638160 -0.129274 0.712453 0.099 Uiso 1 1 calc R U . . .
C001 C 0.89186(12) 0.19639(14) 0.99771(11) 0.0615(4) Uani 1 1 d . . . . .
C011 C 0.54731(15) 0.75295(19) 0.32919(15) 0.0804(6) Uani 1 1 d . . . . .
H011 H 0.524284 0.744948 0.269725 0.097 Uiso 1 1 calc R U . . .
C026 C 0.87960(11) 0.08711(14) 0.77799(11) 0.0591(4) Uani 1 1 d . . . . .
H026 H 0.891580 0.090364 0.836013 0.071 Uiso 1 1 calc R U . . .
C028 C 0.86638(15) 0.46061(16) 0.78624(13) 0.0751(5) Uani 1 1 d . . . . .
C014 C 0.61292(16) 0.77561(17) 0.50335(15) 0.0815(6) Uani 1 1 d . . . . .
H014 H 0.635155 0.784698 0.562669 0.098 Uiso 1 1 calc R U . . .
C013 C 0.60035(19) 0.86394(18) 0.45144(18) 0.0952(7) Uani 1 1 d . . . . .
H013 H 0.613665 0.931853 0.475863 0.114 Uiso 1 1 calc R U . . .
C023 C 0.84437(13) 0.07674(16) 0.60683(12) 0.0701(5) Uani 1 1 d . . . . .
H023 H 0.832841 0.073791 0.548914 0.084 Uiso 1 1 calc R U . . .
C027 C 0.88135(13) 0.35999(15) 0.75387(13) 0.0692(4) Uani 1 1 d . . . . .
H027 H 0.915326 0.357460 0.724454 0.083 Uiso 1 1 calc R U . . .
C019 C 0.70509(14) -0.04326(16) 0.81826(14) 0.0753(5) Uani 1 1 d . . . . .
H019 H 0.720713 -0.100006 0.857042 0.090 Uiso 1 1 calc R U . . .
C032 C 0.7942(2) 0.54794(18) 0.85243(15) 0.0979(8) Uani 1 1 d . . . . .
H032 H 0.755681 0.547396 0.876722 0.117 Uiso 1 1 calc R U . . .
C031 C 0.8335(3) 0.6430(2) 0.8486(2) 0.1305(14) Uani 1 1 d . . . . .
H031 H 0.820686 0.705739 0.869628 0.157 Uiso 1 1 calc R U . . .
C029 C 0.9083(2) 0.5528(2) 0.7818(2) 0.1079(9) Uani 1 1 d . . . . .
H029 H 0.947003 0.551882 0.757731 0.129 Uiso 1 1 calc R U . . .
C030 C 0.8914(3) 0.6451(2) 0.8137(3) 0.1372(14) Uani 1 1 d . . . . .
H030 H 0.918657 0.708571 0.811876 0.165 Uiso 1 1 calc R U . . .
C1A C 0.8726(6) -0.1223(5) 0.6191(6) 0.071(2) Uani 0.55(3) 1 d DG . P A 1
C2A C 0.8256(7) -0.2065(6) 0.6297(6) 0.104(2) Uani 0.55(3) 1 d G . P A 1
H2A H 0.790606 -0.194973 0.657280 0.125 Uiso 0.55(3) 1 calc R U P A 1
C3A C 0.8310(9) -0.3080(5) 0.5993(7) 0.118(3) Uani 0.55(3) 1 d G . P A 1
H3A H 0.799559 -0.364331 0.606380 0.142 Uiso 0.55(3) 1 calc R U P A 1
C4A C 0.8833(8) -0.3252(7) 0.5581(7) 0.108(3) Uani 0.55(3) 1 d G . P A 1
H4A H 0.886887 -0.393128 0.537697 0.129 Uiso 0.55(3) 1 calc R U P A 1
C5A C 0.9303(6) -0.2410(12) 0.5474(7) 0.104(3) Uani 0.55(3) 1 d G . P A 1
H5A H 0.965262 -0.252566 0.519914 0.125 Uiso 0.55(3) 1 calc R U P A 1
C6A C 0.9249(6) -0.1396(10) 0.5779(7) 0.090(2) Uani 0.55(3) 1 d G . P A 1
H6A H 0.956310 -0.083206 0.570814 0.108 Uiso 0.55(3) 1 calc R U P A 1
C1B C 0.8773(9) -0.1144(7) 0.6164(8) 0.087(3) Uani 0.45(3) 1 d DG . P A 2
C2B C 0.8470(11) -0.2130(8) 0.6286(6) 0.097(3) Uani 0.45(3) 1 d G . P A 2
H2B H 0.814792 -0.217233 0.659806 0.116 Uiso 0.45(3) 1 calc R U P A 2
C3B C 0.8647(14) -0.3053(6) 0.5941(6) 0.111(4) Uani 0.45(3) 1 d G . P A 2
H3B H 0.844380 -0.371208 0.602309 0.134 Uiso 0.45(3) 1 calc R U P A 2
C4B C 0.9128(12) -0.2989(10) 0.5475(6) 0.107(4) Uani 0.45(3) 1 d G . P A 2
H4B H 0.924645 -0.360671 0.524405 0.129 Uiso 0.45(3) 1 calc R U P A 2
C5B C 0.9431(8) -0.2004(14) 0.5352(8) 0.107(3) Uani 0.45(3) 1 d G . P A 2
H5B H 0.975322 -0.196159 0.504000 0.128 Uiso 0.45(3) 1 calc R U P A 2
C6B C 0.9254(8) -0.1081(11) 0.5697(9) 0.095(2) Uani 0.45(3) 1 d G . P A 2
H6B H 0.945734 -0.042182 0.561496 0.114 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
N001 Fe01 N002 96.05(7) . . ?
N001 Fe01 N006 99.22(7) . . ?
N002 Fe01 N006 94.69(8) . . ?
N001 Fe01 N005 90.77(6) . . ?
N002 Fe01 N005 98.70(8) . . ?
N006 Fe01 N005 162.36(6) . . ?
N001 Fe01 N003 163.93(6) . . ?
N002 Fe01 N003 93.81(7) . . ?
N006 Fe01 N003 92.58(6) . . ?
N005 Fe01 N003 75.18(5) . . ?
N001 Fe01 N004 92.52(6) . . ?
N002 Fe01 N004 167.49(7) . . ?
N006 Fe01 N004 74.89(6) . . ?
N005 Fe01 N004 90.27(5) . . ?
N003 Fe01 N004 80.00(5) . . ?
C020 N005 C016 117.91(15) . . ?
C020 N005 Fe01 126.90(12) . . ?
C016 N005 Fe01 114.87(11) . . ?
C032 N006 C028 117.9(2) . . ?
C032 N006 Fe01 125.8(2) . . ?
C028 N006 Fe01 116.22(12) . . ?
C015 N003 C003 118.20(15) . . ?
C015 N003 Fe01 113.39(11) . . ?
C003 N003 Fe01 127.67(11) . . ?
C027 N004 C021 119.43(16) . . ?
C027 N004 Fe01 113.73(13) . . ?
C021 N004 Fe01 125.90(11) . . ?
C002 N002 Fe01 154.66(19) . . ?
C001 N001 Fe01 159.00(16) . . ?
N003 C015 C016 119.82(16) . . ?
N005 C016 C017 122.27(16) . . ?
N005 C016 C015 115.92(15) . . ?
C017 C016 C015 121.80(16) . . ?
C004 C003 C008 119.17(16) . . ?
C004 C003 N003 121.76(15) . . ?
C008 C003 N003 119.07(15) . . ?
C026 C021 C022 119.84(16) . . ?
C026 C021 N004 119.10(15) . . ?
C022 C021 N004 120.90(15) . . ?
C023 C024 C025 118.22(17) . . ?
C023 C024 C1B 119.1(5) . . ?
C025 C024 C1B 122.4(5) . . ?
C023 C024 C1A 123.0(4) . . ?
C025 C024 C1A 118.8(4) . . ?
C008 C007 C006 121.44(16) . . ?
C013 C012 C011 119.7(2) . . ?
C009 C010 C011 121.1(2) . . ?
C023 C022 C021 119.94(17) . . ?
C007 C008 C003 120.07(16) . . ?
C026 C025 C024 121.26(16) . . ?
N002 C002 S002 179.29(19) . . ?
C003 C004 C005 120.37(16) . . ?
N005 C020 C019 122.92(18) . . ?
C004 C005 C006 121.64(17) . . ?
C010 C009 C014 117.39(18) . . ?
C010 C009 C006 121.35(17) . . ?
C014 C009 C006 121.23(18) . . ?
C016 C017 C018 118.87(18) . . ?
C007 C006 C005 117.30(16) . . ?
C007 C006 C009 121.94(16) . . ?
C005 C006 C009 120.73(16) . . ?
C019 C018 C017 119.04(19) . . ?
N001 C001 S001 178.65(18) . . ?
C012 C011 C010 120.2(2) . . ?
C021 C026 C025 119.64(16) . . ?
N006 C028 C029 123.5(2) . . ?
N006 C028 C027 115.37(17) . . ?
C029 C028 C027 121.1(2) . . ?
C013 C014 C009 121.3(2) . . ?
C012 C013 C014 120.3(2) . . ?
C022 C023 C024 121.08(17) . . ?
N004 C027 C028 119.54(19) . . ?
C018 C019 C020 118.98(18) . . ?
N006 C032 C031 121.0(3) . . ?
C030 C031 C032 120.3(3) . . ?
C030 C029 C028 118.2(3) . . ?
C029 C030 C031 119.0(3) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 117.8(5) . . ?
C6A C1A C024 122.1(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 123.1(7) . . ?
C6B C1B C024 116.7(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 N001 2.0557(16) . ?
Fe01 N002 2.0560(19) . ?
Fe01 N006 2.1297(17) . ?
Fe01 N005 2.1538(14) . ?
Fe01 N003 2.2129(14) . ?
Fe01 N004 2.2242(15) . ?
S002 C002 1.603(2) . ?
S001 C001 1.6038(19) . ?
N005 C020 1.328(2) . ?
N005 C016 1.334(2) . ?
N006 C032 1.339(3) . ?
N006 C028 1.347(3) . ?
N003 C015 1.266(2) . ?
N003 C003 1.416(2) . ?
N004 C027 1.265(2) . ?
N004 C021 1.414(2) . ?
N002 C002 1.146(3) . ?
N001 C001 1.148(2) . ?
C015 C016 1.450(2) . ?
C016 C017 1.369(3) . ?
C003 C004 1.365(2) . ?
C003 C008 1.383(2) . ?
C021 C026 1.371(2) . ?
C021 C022 1.381(2) . ?
C024 C023 1.378(3) . ?
C024 C025 1.381(2) . ?
C024 C1B 1.455(6) . ?
C024 C1A 1.493(5) . ?
C007 C008 1.373(3) . ?
C007 C006 1.379(3) . ?
C012 C013 1.354(3) . ?
C012 C011 1.364(3) . ?
C010 C009 1.377(3) . ?
C010 C011 1.379(3) . ?
C022 C023 1.365(3) . ?
C025 C026 1.371(2) . ?
C004 C005 1.369(3) . ?
C020 C019 1.366(3) . ?
C005 C006 1.385(2) . ?
C009 C014 1.380(3) . ?
C009 C006 1.477(2) . ?
C017 C018 1.375(3) . ?
C018 C019 1.358(3) . ?
C028 C029 1.381(3) . ?
C028 C027 1.443(3) . ?
C014 C013 1.377(3) . ?
C032 C031 1.384(5) . ?
C031 C030 1.378(6) . ?
C029 C030 1.361(5) . ?
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 . ?
