#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/22/2312211.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_2312211
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                 115.7572(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3147(2)
_cell_length_b                   12.47890(10)
_cell_length_c                   17.2407(2)
_cell_measurement_reflns_used    10585
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.681
_cell_measurement_theta_min      1.858
_cell_volume                     3355.05(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  0.0323
_diffrn_reflns_av_unetI/netI     0.0331
_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            25156
_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         1.870
_exptl_absorpt_coefficient_mu    0.448
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0080(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         7826
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0381
_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)+(0.0585P)²+0.5505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6712
_reflns_number_total             7826
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_261K.cif
_cod_data_source_block           SC2_261K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312211
_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 0.75899(2) 0.30350(2) 0.82546(2) 0.05466(10) Uani 1 1 d . . . . .
S002 S 0.54541(4) 0.34287(5) 0.92185(3) 0.07422(15) Uani 1 1 d . . . . .
S001 S 0.95221(4) 0.11470(5) 1.07031(4) 0.08094(16) Uani 1 1 d . . . . .
N005 N 0.71080(9) 0.14273(11) 0.79370(9) 0.0543(3) Uani 1 1 d . . . . .
N006 N 0.81105(12) 0.45696(12) 0.82165(10) 0.0699(4) Uani 1 1 d . . . . .
N003 N 0.66753(9) 0.31058(10) 0.68776(9) 0.0540(3) Uani 1 1 d . . . . .
N004 N 0.84811(9) 0.27535(11) 0.76605(8) 0.0539(3) Uani 1 1 d . . . . .
N002 N 0.67189(13) 0.36067(17) 0.86672(12) 0.0833(5) Uani 1 1 d . . . . .
N001 N 0.84802(11) 0.25392(14) 0.94455(10) 0.0692(4) Uani 1 1 d . . . . .
C015 C 0.63971(11) 0.21946(14) 0.65534(11) 0.0590(4) Uani 1 1 d . . . . .
H015 H 0.605233 0.212942 0.596529 0.071 Uiso 1 1 calc R U . . .
C016 C 0.66167(11) 0.12538(13) 0.70998(11) 0.0560(3) Uani 1 1 d . . . . .
C003 C 0.64807(11) 0.39997(13) 0.63194(10) 0.0546(3) Uani 1 1 d . . . . .
C021 C 0.85770(10) 0.17788(13) 0.72894(10) 0.0535(3) Uani 1 1 d . . . . .
C024 C 0.86636(11) -0.01610(14) 0.65547(11) 0.0607(4) Uani 1 1 d D . . . .
C007 C 0.60421(13) 0.58264(14) 0.60230(12) 0.0647(4) Uani 1 1 d . . . . .
H007 H 0.586877 0.645863 0.618605 0.078 Uiso 1 1 calc R U . . .
C012 C 0.56856(16) 0.85274(18) 0.36480(16) 0.0835(6) Uani 1 1 d . . . . .
H012 H 0.561291 0.912401 0.329970 0.100 Uiso 1 1 calc R U . . .
C010 C 0.55979(13) 0.66445(16) 0.38098(12) 0.0674(4) Uani 1 1 d . . . . .
H010 H 0.545365 0.596922 0.355966 0.081 Uiso 1 1 calc R U . . .
C022 C 0.83932(12) 0.17232(15) 0.64267(11) 0.0617(4) Uani 1 1 d . . . . .
H022 H 0.823494 0.233859 0.608912 0.074 Uiso 1 1 calc R U . . .
C008 C 0.62377(12) 0.49507(14) 0.65592(11) 0.0626(4) Uani 1 1 d . . . . .
H008 H 0.620625 0.499885 0.708304 0.075 Uiso 1 1 calc R U . . .
C025 C 0.88376(11) -0.00890(14) 0.74140(11) 0.0604(4) Uani 1 1 d . . . . .
H025 H 0.898639 -0.070522 0.775090 0.072 Uiso 1 1 calc R U . . .
C002 C 0.61930(13) 0.35267(14) 0.88972(11) 0.0618(4) Uani 1 1 d . . . . .
C004 C 0.65342(12) 0.39467(14) 0.55512(11) 0.0622(4) Uani 1 1 d . . . . .
H004 H 0.669826 0.331019 0.538462 0.075 Uiso 1 1 calc R U . . .
C020 C 0.73112(12) 0.05898(14) 0.84643(11) 0.0625(4) Uani 1 1 d . . . . .
H020 H 0.764559 0.070234 0.904939 0.075 Uiso 1 1 calc R U . . .
C005 C 0.63469(13) 0.48278(14) 0.50270(12) 0.0640(4) Uani 1 1 d . . . . .
H005 H 0.638850 0.477953 0.450816 0.077 Uiso 1 1 calc R U . . .
C009 C 0.59312(12) 0.67411(14) 0.46893(12) 0.0614(4) Uani 1 1 d . . . . .
C017 C 0.63355(13) 0.02527(16) 0.67784(13) 0.0718(5) Uani 1 1 d . . . . .
H017 H 0.599569 0.015423 0.619253 0.086 Uiso 1 1 calc R U . . .
C006 C 0.60970(11) 0.57891(13) 0.52502(11) 0.0586(4) Uani 1 1 d . . . . .
C018 C 0.65610(15) -0.06035(16) 0.73310(15) 0.0791(5) Uani 1 1 d . . . . .
H018 H 0.638185 -0.129207 0.712509 0.095 Uiso 1 1 calc R U . . .
C001 C 0.89171(12) 0.19678(14) 0.99769(11) 0.0595(4) Uani 1 1 d . . . . .
C011 C 0.54727(14) 0.75329(18) 0.32894(14) 0.0761(5) Uani 1 1 d . . . . .
H011 H 0.524335 0.745231 0.269482 0.091 Uiso 1 1 calc R U . . .
C026 C 0.87962(11) 0.08700(13) 0.77824(10) 0.0569(4) Uani 1 1 d . . . . .
H026 H 0.891619 0.090242 0.836261 0.068 Uiso 1 1 calc R U . . .
C028 C 0.86679(14) 0.46049(15) 0.78660(13) 0.0716(5) Uani 1 1 d . . . . .
C014 C 0.61280(16) 0.77601(16) 0.50332(15) 0.0782(5) Uani 1 1 d . . . . .
H014 H 0.634834 0.785134 0.562629 0.094 Uiso 1 1 calc R U . . .
C013 C 0.60034(18) 0.86432(18) 0.45129(17) 0.0904(7) Uani 1 1 d . . . . .
H013 H 0.613816 0.932263 0.475686 0.109 Uiso 1 1 calc R U . . .
C023 C 0.84439(13) 0.07640(16) 0.60687(12) 0.0675(4) Uani 1 1 d . . . . .
H023 H 0.832881 0.073477 0.548959 0.081 Uiso 1 1 calc R U . . .
C027 C 0.88166(13) 0.36004(15) 0.75408(12) 0.0663(4) Uani 1 1 d . . . . .
H027 H 0.915601 0.357488 0.724572 0.080 Uiso 1 1 calc R U . . .
C019 C 0.70500(14) -0.04306(15) 0.81840(14) 0.0722(5) Uani 1 1 d . . . . .
H019 H 0.720511 -0.099808 0.857198 0.087 Uiso 1 1 calc R U . . .
C032 C 0.7942(2) 0.54814(18) 0.85220(15) 0.0942(8) Uani 1 1 d . . . . .
H032 H 0.755318 0.547631 0.876151 0.113 Uiso 1 1 calc R U . . .
C031 C 0.8336(3) 0.6430(2) 0.8487(2) 0.1263(13) Uani 1 1 d . . . . .
H031 H 0.820882 0.705795 0.869786 0.152 Uiso 1 1 calc R U . . .
C029 C 0.9086(2) 0.55308(19) 0.78220(19) 0.1039(8) Uani 1 1 d . . . . .
H029 H 0.947295 0.552436 0.758044 0.125 Uiso 1 1 calc R U . . .
C030 C 0.8916(3) 0.6450(2) 0.8141(2) 0.1303(13) Uani 1 1 d . . . . .
H030 H 0.918982 0.708508 0.812549 0.156 Uiso 1 1 calc R U . . .
C1A C 0.8725(6) -0.1230(5) 0.6194(6) 0.069(2) Uani 0.53(3) 1 d DG . P A 1
C2A C 0.8251(7) -0.2067(6) 0.6302(6) 0.103(2) Uani 0.53(3) 1 d G . P A 1
H2A H 0.790033 -0.194600 0.657659 0.123 Uiso 0.53(3) 1 calc R U P A 1
C3A C 0.8301(9) -0.3085(5) 0.6000(7) 0.115(3) Uani 0.53(3) 1 d G . P A 1
H3A H 0.798422 -0.364516 0.607241 0.138 Uiso 0.53(3) 1 calc R U P A 1
C4A C 0.8826(8) -0.3266(7) 0.5590(7) 0.102(3) Uani 0.53(3) 1 d G . P A 1
H4A H 0.885918 -0.394708 0.538810 0.123 Uiso 0.53(3) 1 calc R U P A 1
C5A C 0.9300(6) -0.2429(12) 0.5482(7) 0.098(3) Uani 0.53(3) 1 d G . P A 1
H5A H 0.965025 -0.254985 0.520797 0.117 Uiso 0.53(3) 1 calc R U P A 1
C6A C 0.9249(6) -0.1411(9) 0.5784(7) 0.0840(19) Uani 0.53(3) 1 d G . P A 1
H6A H 0.956637 -0.085068 0.571214 0.101 Uiso 0.53(3) 1 calc R U P A 1
C1B C 0.8763(8) -0.1149(6) 0.6164(7) 0.080(3) Uani 0.47(3) 1 d DG . P A 2
C2B C 0.8455(10) -0.2130(7) 0.6291(6) 0.091(2) Uani 0.47(3) 1 d G . P A 2
H2B H 0.813431 -0.216503 0.660509 0.109 Uiso 0.47(3) 1 calc R U P A 2
C3B C 0.8627(13) -0.3059(6) 0.5949(6) 0.108(3) Uani 0.47(3) 1 d G . P A 2
H3B H 0.842114 -0.371525 0.603425 0.129 Uiso 0.47(3) 1 calc R U P A 2
C4B C 0.9106(11) -0.3007(10) 0.5480(6) 0.103(3) Uani 0.47(3) 1 d G . P A 2
H4B H 0.922130 -0.362814 0.525078 0.124 Uiso 0.47(3) 1 calc R U P A 2
C5B C 0.9414(7) -0.2026(13) 0.5352(7) 0.100(3) Uani 0.47(3) 1 d G . P A 2
H5B H 0.973465 -0.199081 0.503814 0.120 Uiso 0.47(3) 1 calc R U P A 2
C6B C 0.9242(7) -0.1097(10) 0.5694(8) 0.087(2) Uani 0.47(3) 1 d G . P A 2
H6B H 0.944784 -0.044057 0.560899 0.105 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
N002 Fe01 N001 95.93(7) . . ?
N002 Fe01 N006 94.74(8) . . ?
N001 Fe01 N006 99.07(7) . . ?
N002 Fe01 N005 98.64(7) . . ?
N001 Fe01 N005 90.75(6) . . ?
N006 Fe01 N005 162.49(6) . . ?
N002 Fe01 N003 93.84(6) . . ?
N001 Fe01 N003 164.04(6) . . ?
N006 Fe01 N003 92.65(5) . . ?
N005 Fe01 N003 75.29(5) . . ?
N002 Fe01 N004 167.61(7) . . ?
N001 Fe01 N004 92.48(6) . . ?
N006 Fe01 N004 74.91(6) . . ?
N005 Fe01 N004 90.31(5) . . ?
N003 Fe01 N004 80.09(5) . . ?
C020 N005 C016 117.81(15) . . ?
C020 N005 Fe01 126.99(12) . . ?
C016 N005 Fe01 114.87(11) . . ?
C032 N006 C028 118.1(2) . . ?
C032 N006 Fe01 125.78(19) . . ?
C028 N006 Fe01 116.09(12) . . ?
C015 N003 C003 118.37(14) . . ?
C015 N003 Fe01 113.32(11) . . ?
C003 N003 Fe01 127.57(11) . . ?
C027 N004 C021 119.41(15) . . ?
C027 N004 Fe01 113.80(13) . . ?
C021 N004 Fe01 125.83(10) . . ?
C002 N002 Fe01 154.65(18) . . ?
C001 N001 Fe01 158.80(15) . . ?
N003 C015 C016 119.90(15) . . ?
N005 C016 C017 122.21(16) . . ?
N005 C016 C015 115.78(14) . . ?
C017 C016 C015 122.01(16) . . ?
C004 C003 C008 119.26(15) . . ?
C004 C003 N003 121.58(15) . . ?
C008 C003 N003 119.15(15) . . ?
C026 C021 C022 119.95(16) . . ?
C026 C021 N004 119.10(15) . . ?
C022 C021 N004 120.79(15) . . ?
C023 C024 C025 118.13(16) . . ?
C023 C024 C1B 119.1(4) . . ?
C025 C024 C1B 122.6(5) . . ?
C023 C024 C1A 123.0(4) . . ?
C025 C024 C1A 118.8(4) . . ?
C008 C007 C006 121.54(16) . . ?
C013 C012 C011 119.8(2) . . ?
C009 C010 C011 121.2(2) . . ?
C023 C022 C021 120.02(16) . . ?
C007 C008 C003 119.97(16) . . ?
C026 C025 C024 121.53(16) . . ?
N002 C002 S002 179.36(18) . . ?
C003 C004 C005 120.23(16) . . ?
N005 C020 C019 122.84(17) . . ?
C004 C005 C006 121.65(16) . . ?
C010 C009 C014 117.48(18) . . ?
C010 C009 C006 121.37(17) . . ?
C014 C009 C006 121.13(18) . . ?
C016 C017 C018 119.12(18) . . ?
C007 C006 C005 117.35(16) . . ?
C007 C006 C009 122.01(15) . . ?
C005 C006 C009 120.61(16) . . ?
C019 C018 C017 118.96(18) . . ?
N001 C001 S001 178.65(17) . . ?
C012 C011 C010 120.0(2) . . ?
C021 C026 C025 119.47(15) . . ?
N006 C028 C029 123.2(2) . . ?
N006 C028 C027 115.54(17) . . ?
C029 C028 C027 121.3(2) . . ?
C013 C014 C009 121.1(2) . . ?
C012 C013 C014 120.4(2) . . ?
C022 C023 C024 120.89(16) . . ?
N004 C027 C028 119.38(18) . . ?
C018 C019 C020 119.05(18) . . ?
N006 C032 C031 121.0(3) . . ?
C030 C031 C032 120.2(3) . . ?
C030 C029 C028 118.2(3) . . ?
C029 C030 C031 119.3(3) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 117.5(5) . . ?
C6A C1A C024 122.4(5) . . ?
C3A C2A C1A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B C024 123.0(7) . . ?
C6B C1B C024 116.9(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 N002 2.0547(19) . ?
Fe01 N001 2.0552(16) . ?
Fe01 N006 2.1297(17) . ?
Fe01 N005 2.1503(14) . ?
Fe01 N003 2.2100(14) . ?
Fe01 N004 2.2199(14) . ?
S002 C002 1.605(2) . ?
S001 C001 1.6044(19) . ?
N005 C020 1.328(2) . ?
N005 C016 1.337(2) . ?
N006 C032 1.338(3) . ?
N006 C028 1.344(3) . ?
N003 C015 1.266(2) . ?
N003 C003 1.415(2) . ?
N004 C027 1.265(2) . ?
N004 C021 1.417(2) . ?
N002 C002 1.144(3) . ?
N001 C001 1.148(2) . ?
C015 C016 1.449(2) . ?
C016 C017 1.368(2) . ?
C003 C004 1.369(2) . ?
C003 C008 1.381(2) . ?
C021 C026 1.368(2) . ?
C021 C022 1.381(2) . ?
C024 C023 1.379(3) . ?
C024 C025 1.380(2) . ?
C024 C1B 1.451(6) . ?
C024 C1A 1.495(5) . ?
C007 C008 1.375(2) . ?
C007 C006 1.377(2) . ?
C012 C013 1.354(3) . ?
C012 C011 1.364(3) . ?
C010 C009 1.373(3) . ?
C010 C011 1.383(3) . ?
C022 C023 1.367(3) . ?
C025 C026 1.371(2) . ?
C004 C005 1.370(2) . ?
C020 C019 1.367(3) . ?
C005 C006 1.385(2) . ?
C009 C014 1.382(3) . ?
C009 C006 1.479(2) . ?
C017 C018 1.371(3) . ?
C018 C019 1.358(3) . ?
C028 C029 1.383(3) . ?
C028 C027 1.441(3) . ?
C014 C013 1.378(3) . ?
C032 C031 1.382(5) . ?
C031 C030 1.372(6) . ?
C029 C030 1.358(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 . ?
