#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312198.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_2312198
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                 115.7650(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3059(2)
_cell_length_b                   12.47740(10)
_cell_length_c                   17.2410(2)
_cell_measurement_reflns_used    10767
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.199
_cell_measurement_theta_min      1.858
_cell_volume                     3352.78(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  0.0313
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.939
_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            25123
_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         25.078
_diffrn_reflns_theta_min         1.870
_exptl_absorpt_coefficient_mu    0.449
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0085(7)
_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   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7816
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0380
_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)+(0.0590P)²+0.5449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6740
_reflns_number_total             7816
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_258K.cif
_cod_data_source_block           SC2_258K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312198
_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 0.75895(2) 0.30355(2) 0.82536(2) 0.05381(9) Uani 1 1 d . . . . .
S002 S 0.54538(4) 0.34279(5) 0.92185(3) 0.07300(14) Uani 1 1 d . . . . .
S001 S 0.95221(4) 0.11483(4) 1.07032(4) 0.07971(16) Uani 1 1 d . . . . .
N005 N 0.71081(9) 0.14266(11) 0.79365(8) 0.0533(3) Uani 1 1 d . . . . .
N006 N 0.81096(11) 0.45684(12) 0.82150(9) 0.0684(4) Uani 1 1 d . . . . .
N003 N 0.66758(9) 0.31059(10) 0.68786(9) 0.0530(3) Uani 1 1 d . . . . .
N004 N 0.84814(9) 0.27527(11) 0.76604(8) 0.0533(3) Uani 1 1 d . . . . .
N002 N 0.67173(13) 0.36089(17) 0.86659(12) 0.0820(5) Uani 1 1 d . . . . .
N001 N 0.84793(11) 0.25410(14) 0.94447(9) 0.0678(4) Uani 1 1 d . . . . .
C015 C 0.63969(11) 0.21943(14) 0.65540(11) 0.0579(4) Uani 1 1 d . . . . .
H015 H 0.605160 0.212881 0.596601 0.069 Uiso 1 1 calc R U . . .
C016 C 0.66169(10) 0.12556(13) 0.71003(10) 0.0549(3) Uani 1 1 d . . . . .
C003 C 0.64809(10) 0.39996(13) 0.63188(10) 0.0536(3) Uani 1 1 d . . . . .
C021 C 0.85767(10) 0.17809(13) 0.72891(10) 0.0528(3) Uani 1 1 d . . . . .
C024 C 0.86643(11) -0.01614(14) 0.65555(11) 0.0596(4) Uani 1 1 d D . . . .
C007 C 0.60408(13) 0.58282(14) 0.60232(12) 0.0636(4) Uani 1 1 d . . . . .
H007 H 0.586502 0.645972 0.618483 0.076 Uiso 1 1 calc R U . . .
C012 C 0.56869(16) 0.85295(18) 0.36475(16) 0.0826(6) Uani 1 1 d . . . . .
H012 H 0.561419 0.912608 0.329910 0.099 Uiso 1 1 calc R U . . .
C010 C 0.55982(12) 0.66438(16) 0.38087(12) 0.0664(4) Uani 1 1 d . . . . .
H010 H 0.545359 0.596877 0.355794 0.080 Uiso 1 1 calc R U . . .
C022 C 0.83948(12) 0.17250(14) 0.64274(11) 0.0606(4) Uani 1 1 d . . . . .
H022 H 0.823923 0.234101 0.609037 0.073 Uiso 1 1 calc R U . . .
C008 C 0.62377(12) 0.49508(14) 0.65599(11) 0.0613(4) Uani 1 1 d . . . . .
H008 H 0.620700 0.499828 0.708413 0.074 Uiso 1 1 calc R U . . .
C025 C 0.88375(11) -0.00922(14) 0.74158(11) 0.0594(4) Uani 1 1 d . . . . .
H025 H 0.898525 -0.070890 0.775221 0.071 Uiso 1 1 calc R U . . .
C002 C 0.61931(13) 0.35252(14) 0.88972(11) 0.0610(4) Uani 1 1 d . . . . .
C004 C 0.65348(12) 0.39480(14) 0.55518(11) 0.0610(4) Uani 1 1 d . . . . .
H004 H 0.669968 0.331153 0.538588 0.073 Uiso 1 1 calc R U . . .
C020 C 0.73114(12) 0.05899(14) 0.84642(11) 0.0616(4) Uani 1 1 d . . . . .
H020 H 0.764595 0.070357 0.904922 0.074 Uiso 1 1 calc R U . . .
C005 C 0.63474(13) 0.48277(14) 0.50260(11) 0.0628(4) Uani 1 1 d . . . . .
H005 H 0.638792 0.477791 0.450667 0.075 Uiso 1 1 calc R U . . .
C009 C 0.59319(12) 0.67392(14) 0.46903(12) 0.0604(4) Uani 1 1 d . . . . .
C017 C 0.63351(13) 0.02529(15) 0.67787(13) 0.0706(5) Uani 1 1 d . . . . .
H017 H 0.599438 0.015420 0.619296 0.085 Uiso 1 1 calc R U . . .
C006 C 0.60992(11) 0.57893(13) 0.52496(11) 0.0573(4) Uani 1 1 d . . . . .
C018 C 0.65623(15) -0.06053(16) 0.73328(15) 0.0779(5) Uani 1 1 d . . . . .
H018 H 0.638440 -0.129446 0.712730 0.093 Uiso 1 1 calc R U . . .
C001 C 0.89174(12) 0.19705(13) 0.99766(11) 0.0586(4) Uani 1 1 d . . . . .
C011 C 0.54744(14) 0.75305(18) 0.32901(14) 0.0754(5) Uani 1 1 d . . . . .
H011 H 0.524565 0.744889 0.269565 0.090 Uiso 1 1 calc R U . . .
C026 C 0.87958(11) 0.08686(13) 0.77835(10) 0.0554(3) Uani 1 1 d . . . . .
H026 H 0.891520 0.090147 0.836353 0.067 Uiso 1 1 calc R U . . .
C028 C 0.86685(14) 0.46061(15) 0.78663(13) 0.0704(5) Uani 1 1 d . . . . .
C014 C 0.61288(15) 0.77593(16) 0.50336(14) 0.0761(5) Uani 1 1 d . . . . .
H014 H 0.634930 0.785061 0.562664 0.091 Uiso 1 1 calc R U . . .
C013 C 0.60046(18) 0.86430(17) 0.45138(17) 0.0889(7) Uani 1 1 d . . . . .
H013 H 0.613943 0.932201 0.475866 0.107 Uiso 1 1 calc R U . . .
C023 C 0.84432(13) 0.07641(16) 0.60682(11) 0.0664(4) Uani 1 1 d . . . . .
H023 H 0.832567 0.073413 0.548854 0.080 Uiso 1 1 calc R U . . .
C027 C 0.88182(13) 0.36000(15) 0.75414(12) 0.0649(4) Uani 1 1 d . . . . .
H027 H 0.915874 0.357425 0.724751 0.078 Uiso 1 1 calc R U . . .
C019 C 0.70509(13) -0.04305(15) 0.81858(13) 0.0707(5) Uani 1 1 d . . . . .
H019 H 0.720598 -0.099704 0.857467 0.085 Uiso 1 1 calc R U . . .
C032 C 0.7942(2) 0.54821(18) 0.85212(15) 0.0937(8) Uani 1 1 d . . . . .
H032 H 0.755434 0.547706 0.876224 0.112 Uiso 1 1 calc R U . . .
C031 C 0.8337(3) 0.6434(2) 0.8484(2) 0.1231(12) Uani 1 1 d . . . . .
H031 H 0.820713 0.706251 0.869328 0.148 Uiso 1 1 calc R U . . .
C029 C 0.9089(2) 0.55309(19) 0.78226(19) 0.1018(8) Uani 1 1 d . . . . .
H029 H 0.947691 0.552326 0.758243 0.122 Uiso 1 1 calc R U . . .
C030 C 0.8918(3) 0.6452(2) 0.8141(2) 0.1285(13) Uani 1 1 d . . . . .
H030 H 0.919185 0.708767 0.812627 0.154 Uiso 1 1 calc R U . . .
C1A C 0.8718(6) -0.1230(5) 0.6195(6) 0.066(2) Uani 0.53(3) 1 d DG . P A 1
C2A C 0.8250(7) -0.2073(6) 0.6305(6) 0.099(2) Uani 0.53(3) 1 d G . P A 1
H2A H 0.789978 -0.195644 0.658078 0.119 Uiso 0.53(3) 1 calc R U P A 1
C3A C 0.8306(9) -0.3090(5) 0.6004(7) 0.112(3) Uani 0.53(3) 1 d G . P A 1
H3A H 0.799238 -0.365332 0.607748 0.135 Uiso 0.53(3) 1 calc R U P A 1
C4A C 0.8829(8) -0.3264(8) 0.5592(7) 0.100(3) Uani 0.53(3) 1 d G . P A 1
H4A H 0.886631 -0.394374 0.538995 0.120 Uiso 0.53(3) 1 calc R U P A 1
C5A C 0.9297(6) -0.2421(12) 0.5481(7) 0.096(3) Uani 0.53(3) 1 d G . P A 1
H5A H 0.964763 -0.253727 0.520570 0.115 Uiso 0.53(3) 1 calc R U P A 1
C6A C 0.9242(6) -0.1404(10) 0.5783(7) 0.0815(19) Uani 0.53(3) 1 d G . P A 1
H6A H 0.955504 -0.084037 0.570899 0.098 Uiso 0.53(3) 1 calc R U P A 1
C1B C 0.8773(8) -0.1149(6) 0.6165(7) 0.080(3) Uani 0.47(3) 1 d DG . P A 2
C2B C 0.8458(10) -0.2127(7) 0.6289(6) 0.089(2) Uani 0.47(3) 1 d G . P A 2
H2B H 0.813701 -0.215867 0.660299 0.107 Uiso 0.47(3) 1 calc R U P A 2
C3B C 0.8623(13) -0.3057(6) 0.5943(6) 0.105(3) Uani 0.47(3) 1 d G . P A 2
H3B H 0.841197 -0.371112 0.602535 0.126 Uiso 0.47(3) 1 calc R U P A 2
C4B C 0.9102(11) -0.3009(10) 0.5473(6) 0.103(3) Uani 0.47(3) 1 d G . P A 2
H4B H 0.921235 -0.363127 0.524148 0.124 Uiso 0.47(3) 1 calc R U P A 2
C5B C 0.9417(7) -0.2031(14) 0.5349(7) 0.099(3) Uani 0.47(3) 1 d G . P A 2
H5B H 0.973778 -0.199899 0.503525 0.119 Uiso 0.47(3) 1 calc R U P A 2
C6B C 0.9252(8) -0.1101(10) 0.5696(9) 0.089(2) Uani 0.47(3) 1 d G . P A 2
H6B H 0.946284 -0.044653 0.561288 0.107 Uiso 0.47(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 95.91(7) . . ?
N001 Fe01 N006 99.08(7) . . ?
N002 Fe01 N006 94.71(8) . . ?
N001 Fe01 N005 90.75(6) . . ?
N002 Fe01 N005 98.70(7) . . ?
N006 Fe01 N005 162.47(6) . . ?
N001 Fe01 N003 164.08(6) . . ?
N002 Fe01 N003 93.82(6) . . ?
N006 Fe01 N003 92.63(5) . . ?
N005 Fe01 N003 75.32(5) . . ?
N001 Fe01 N004 92.50(6) . . ?
N002 Fe01 N004 167.61(7) . . ?
N006 Fe01 N004 74.93(6) . . ?
N005 Fe01 N004 90.26(5) . . ?
N003 Fe01 N004 80.12(5) . . ?
C020 N005 C016 117.98(15) . . ?
C020 N005 Fe01 126.98(12) . . ?
C016 N005 Fe01 114.72(10) . . ?
C032 N006 C028 117.9(2) . . ?
C032 N006 Fe01 125.84(19) . . ?
C028 N006 Fe01 116.25(12) . . ?
C015 N003 C003 118.28(14) . . ?
C015 N003 Fe01 113.34(11) . . ?
C003 N003 Fe01 127.64(10) . . ?
C027 N004 C021 119.36(15) . . ?
C027 N004 Fe01 113.77(12) . . ?
C021 N004 Fe01 125.90(10) . . ?
C002 N002 Fe01 154.38(18) . . ?
C001 N001 Fe01 158.83(15) . . ?
N003 C015 C016 119.84(15) . . ?
N005 C016 C017 122.07(16) . . ?
N005 C016 C015 115.96(14) . . ?
C017 C016 C015 121.97(16) . . ?
C004 C003 C008 119.28(15) . . ?
C004 C003 N003 121.73(14) . . ?
C008 C003 N003 118.98(14) . . ?
C026 C021 C022 119.91(15) . . ?
C026 C021 N004 119.01(14) . . ?
C022 C021 N004 120.92(14) . . ?
C023 C024 C025 118.30(16) . . ?
C023 C024 C1B 119.0(5) . . ?
C025 C024 C1B 122.5(5) . . ?
C023 C024 C1A 123.0(4) . . ?
C025 C024 C1A 118.7(4) . . ?
C008 C007 C006 121.35(16) . . ?
C013 C012 C011 119.5(2) . . ?
C009 C010 C011 121.2(2) . . ?
C023 C022 C021 120.08(16) . . ?
C007 C008 C003 119.94(16) . . ?
C026 C025 C024 121.31(16) . . ?
N002 C002 S002 179.08(18) . . ?
C003 C004 C005 120.42(16) . . ?
N005 C020 C019 122.90(17) . . ?
C004 C005 C006 121.53(16) . . ?
C010 C009 C014 117.35(17) . . ?
C010 C009 C006 121.42(16) . . ?
C014 C009 C006 121.20(17) . . ?
C016 C017 C018 119.11(17) . . ?
C007 C006 C005 117.45(15) . . ?
C007 C006 C009 121.80(15) . . ?
C005 C006 C009 120.72(16) . . ?
C019 C018 C017 118.89(18) . . ?
N001 C001 S001 178.56(17) . . ?
C012 C011 C010 120.2(2) . . ?
C025 C026 C021 119.55(15) . . ?
N006 C028 C029 123.5(2) . . ?
N006 C028 C027 115.39(16) . . ?
C029 C028 C027 121.2(2) . . ?
C013 C014 C009 121.2(2) . . ?
C012 C013 C014 120.5(2) . . ?
C022 C023 C024 120.84(16) . . ?
N004 C027 C028 119.38(18) . . ?
C018 C019 C020 119.03(18) . . ?
N006 C032 C031 121.0(3) . . ?
C030 C031 C032 120.2(3) . . ?
C030 C029 C028 118.1(3) . . ?
C029 C030 C031 119.3(3) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 118.3(5) . . ?
C6A C1A C024 121.7(5) . . ?
C3A C2A C1A 120.0 . . ?
C4A C3A C2A 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 122.3(7) . . ?
C6B C1B C024 117.6(7) . . ?
C3B C2B C1B 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 N001 2.0543(15) . ?
Fe01 N002 2.0562(19) . ?
Fe01 N006 2.1273(17) . ?
Fe01 N005 2.1510(14) . ?
Fe01 N003 2.2067(14) . ?
Fe01 N004 2.2195(14) . ?
S002 C002 1.605(2) . ?
S001 C001 1.6054(18) . ?
N005 C020 1.328(2) . ?
N005 C016 1.335(2) . ?
N006 C032 1.340(3) . ?
N006 C028 1.343(3) . ?
N003 C015 1.267(2) . ?
N003 C003 1.416(2) . ?
N004 C027 1.266(2) . ?
N004 C021 1.414(2) . ?
N002 C002 1.143(3) . ?
N001 C001 1.148(2) . ?
C015 C016 1.446(2) . ?
C016 C017 1.370(2) . ?
C003 C004 1.367(2) . ?
C003 C008 1.382(2) . ?
C021 C026 1.373(2) . ?
C021 C022 1.380(2) . ?
C024 C023 1.381(3) . ?
C024 C025 1.382(2) . ?
C024 C1B 1.454(6) . ?
C024 C1A 1.491(5) . ?
C007 C008 1.377(2) . ?
C007 C006 1.382(2) . ?
C012 C013 1.356(3) . ?
C012 C011 1.368(3) . ?
C010 C009 1.377(3) . ?
C010 C011 1.379(3) . ?
C022 C023 1.369(3) . ?
C025 C026 1.373(2) . ?
C004 C005 1.370(2) . ?
C020 C019 1.366(3) . ?
C005 C006 1.384(2) . ?
C009 C014 1.382(3) . ?
C009 C006 1.475(2) . ?
C017 C018 1.374(3) . ?
C018 C019 1.358(3) . ?
C028 C029 1.383(3) . ?
C028 C027 1.443(3) . ?
C014 C013 1.378(3) . ?
C032 C031 1.385(4) . ?
C031 C030 1.370(5) . ?
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 . ?
