#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312192.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_2312192
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                 115.8409(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2178(2)
_cell_length_b                   12.25770(10)
_cell_length_c                   16.9210(2)
_cell_measurement_reflns_used    18776
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.999
_cell_measurement_theta_min      1.89
_cell_volume                     3214.10(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 0.939
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.63582
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.939
_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            23890
_diffrn_reflns_point_group_measured_fraction_full 0.969
_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         1.895
_exptl_absorpt_coefficient_mu    0.468
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0004(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   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7490
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0321
_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)+(0.0511P)²+1.2080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0923
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7036
_reflns_number_total             7490
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_114K.cif
_cod_data_source_block           SC2_114K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312192
_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 0.75556(2) 0.29054(2) 0.81315(2) 0.02200(7) Uani 1 1 d . . . . .
S002 S 0.54588(2) 0.33254(3) 0.91718(2) 0.02800(9) Uani 1 1 d . . . . .
S001 S 0.94762(2) 0.13786(3) 1.07778(2) 0.03170(9) Uani 1 1 d . . . . .
N005 N 0.71414(7) 0.13978(9) 0.79415(7) 0.0224(2) Uani 1 1 d . . . . .
N006 N 0.79965(8) 0.43825(9) 0.82271(8) 0.0283(3) Uani 1 1 d . . . . .
N003 N 0.67008(7) 0.30317(9) 0.69085(7) 0.0233(2) Uani 1 1 d . . . . .
N004 N 0.84051(8) 0.26610(9) 0.76745(7) 0.0249(2) Uani 1 1 d . . . . .
N002 N 0.67188(8) 0.32670(10) 0.85620(8) 0.0284(2) Uani 1 1 d . . . . .
N001 N 0.84001(8) 0.25671(9) 0.93117(8) 0.0268(2) Uani 1 1 d . . . . .
C015 C 0.63601(9) 0.21246(10) 0.65439(9) 0.0248(3) Uani 1 1 d . . . . .
H015 H 0.598093 0.208208 0.595083 0.030 Uiso 1 1 calc R U . . .
C016 C 0.65954(9) 0.11765(10) 0.71006(9) 0.0238(3) Uani 1 1 d . . . . .
C003 C 0.65017(9) 0.39749(10) 0.63626(9) 0.0241(3) Uani 1 1 d . . . . .
C021 C 0.85232(9) 0.16666(11) 0.73109(9) 0.0255(3) Uani 1 1 d . . . . .
C024 C 0.86518(9) -0.03098(11) 0.65815(9) 0.0274(3) Uani 1 1 d D . . . .
C007 C 0.60241(9) 0.58255(11) 0.60783(9) 0.0271(3) Uani 1 1 d . . . . .
H007 H 0.582807 0.645250 0.624352 0.033 Uiso 1 1 calc R U . . .
C012 C 0.57083(10) 0.86625(12) 0.37197(10) 0.0318(3) Uani 1 1 d . . . . .
H012 H 0.563182 0.928169 0.337596 0.038 Uiso 1 1 calc R U . . .
C010 C 0.56173(9) 0.67294(11) 0.38450(9) 0.0274(3) Uani 1 1 d . . . . .
H010 H 0.547362 0.604841 0.357780 0.033 Uiso 1 1 calc R U . . .
C022 C 0.83334(10) 0.16082(11) 0.64316(9) 0.0289(3) Uani 1 1 d . . . . .
H022 H 0.815739 0.222915 0.608191 0.035 Uiso 1 1 calc R U . . .
C008 C 0.62210(9) 0.49144(11) 0.66098(9) 0.0261(3) Uani 1 1 d . . . . .
H008 H 0.616495 0.493243 0.713198 0.031 Uiso 1 1 calc R U . . .
C025 C 0.88376(9) -0.02308(11) 0.74632(9) 0.0281(3) Uani 1 1 d . . . . .
H025 H 0.900126 -0.085335 0.781189 0.034 Uiso 1 1 calc R U . . .
C002 C 0.61977(9) 0.32922(10) 0.88191(8) 0.0247(3) Uani 1 1 d . . . . .
C004 C 0.65822(9) 0.39491(11) 0.55896(9) 0.0266(3) Uani 1 1 d . . . . .
H004 H 0.676688 0.331570 0.542069 0.032 Uiso 1 1 calc R U . . .
C020 C 0.73635(9) 0.05781(11) 0.85142(9) 0.0262(3) Uani 1 1 d . . . . .
H020 H 0.772412 0.072202 0.910089 0.031 Uiso 1 1 calc R U . . .
C005 C 0.63880(9) 0.48662(11) 0.50648(9) 0.0275(3) Uani 1 1 d . . . . .
H005 H 0.644213 0.484263 0.454176 0.033 Uiso 1 1 calc R U . . .
C009 C 0.59489(9) 0.68057(11) 0.47512(9) 0.0251(3) Uani 1 1 d . . . . .
C017 C 0.62870(10) 0.01457(11) 0.68137(9) 0.0288(3) Uani 1 1 d . . . . .
H017 H 0.591438 0.002065 0.622720 0.035 Uiso 1 1 calc R U . . .
C006 C 0.61134(9) 0.58227(10) 0.53027(9) 0.0251(3) Uani 1 1 d . . . . .
C018 C 0.65398(10) -0.06993(11) 0.74107(10) 0.0307(3) Uani 1 1 d . . . . .
H018 H 0.634812 -0.140696 0.723374 0.037 Uiso 1 1 calc R U . . .
C001 C 0.88529(9) 0.21000(10) 0.99317(9) 0.0249(3) Uani 1 1 d . . . . .
C011 C 0.54970(10) 0.76485(12) 0.33330(10) 0.0305(3) Uani 1 1 d . . . . .
H011 H 0.527293 0.758299 0.272594 0.037 Uiso 1 1 calc R U . . .
C026 C 0.87851(9) 0.07472(11) 0.78325(9) 0.0272(3) Uani 1 1 d . . . . .
H026 H 0.892447 0.078984 0.842806 0.033 Uiso 1 1 calc R U . . .
C028 C 0.86185(10) 0.45022(12) 0.79538(10) 0.0326(3) Uani 1 1 d . . . . .
C014 C 0.61513(10) 0.78337(11) 0.51286(10) 0.0302(3) Uani 1 1 d . . . . .
H014 H 0.636978 0.790482 0.573484 0.036 Uiso 1 1 calc R U . . .
C013 C 0.60333(11) 0.87531(12) 0.46175(11) 0.0336(3) Uani 1 1 d . . . . .
H013 H 0.617393 0.943637 0.488118 0.040 Uiso 1 1 calc R U . . .
C023 C 0.84057(10) 0.06251(12) 0.60732(9) 0.0302(3) Uani 1 1 d . . . . .
H023 H 0.828774 0.058995 0.548260 0.036 Uiso 1 1 calc R U . . .
C027 C 0.88114(10) 0.35095(12) 0.76229(10) 0.0306(3) Uani 1 1 d . . . . .
H027 H 0.920753 0.348636 0.738601 0.037 Uiso 1 1 calc R U . . .
C019 C 0.70805(10) -0.04741(11) 0.82723(9) 0.0288(3) Uani 1 1 d . . . . .
H019 H 0.725423 -0.102839 0.868928 0.035 Uiso 1 1 calc R U . . .
C032 C 0.77623(11) 0.52537(12) 0.85435(10) 0.0357(3) Uani 1 1 d . . . . .
H032 H 0.733810 0.518158 0.874062 0.043 Uiso 1 1 calc R U . . .
C031 C 0.81376(13) 0.62621(13) 0.85844(12) 0.0475(5) Uani 1 1 d . . . . .
H031 H 0.795264 0.686390 0.879103 0.057 Uiso 1 1 calc R U . . .
C029 C 0.90253(13) 0.54858(14) 0.79949(12) 0.0452(4) Uani 1 1 d . . . . .
H029 H 0.945578 0.554291 0.780518 0.054 Uiso 1 1 calc R U . . .
C030 C 0.87797(15) 0.63767(14) 0.83221(14) 0.0522(5) Uani 1 1 d . . . . .
H030 H 0.904624 0.704848 0.836463 0.063 Uiso 1 1 calc R U . . .
C1A C 0.8672(7) -0.1352(5) 0.6146(7) 0.0265(13) Uani 0.53(3) 1 d DG . P A 1
C2A C 0.8287(8) -0.2240(8) 0.6345(6) 0.0388(15) Uani 0.53(3) 1 d G . P A 1
H2A H 0.795744 -0.213664 0.665229 0.047 Uiso 0.53(3) 1 calc R U P A 1
C3A C 0.8395(7) -0.3282(6) 0.6085(7) 0.0434(15) Uani 0.53(3) 1 d G . P A 1
H3A H 0.813714 -0.387663 0.621819 0.052 Uiso 0.53(3) 1 calc R U P A 1
C4A C 0.8887(7) -0.3437(6) 0.5626(7) 0.0383(16) Uani 0.53(3) 1 d G . P A 1
H4A H 0.895922 -0.413414 0.545220 0.046 Uiso 0.53(3) 1 calc R U P A 1
C5A C 0.9272(7) -0.2548(9) 0.5427(6) 0.0367(15) Uani 0.53(3) 1 d G . P A 1
H5A H 0.960160 -0.265166 0.512030 0.044 Uiso 0.53(3) 1 calc R U P A 1
C6A C 0.9164(7) -0.1506(6) 0.5687(7) 0.0311(12) Uani 0.53(3) 1 d G . P A 1
H6A H 0.942191 -0.091166 0.555439 0.037 Uiso 0.53(3) 1 calc R U P A 1
C1B C 0.8812(8) -0.1388(6) 0.6283(8) 0.0257(13) Uani 0.47(3) 1 d DG . P A 2
C2B C 0.8445(8) -0.2363(8) 0.6371(6) 0.0301(14) Uani 0.47(3) 1 d G . P A 2
H2B H 0.812326 -0.238246 0.669251 0.036 Uiso 0.47(3) 1 calc R U P A 2
C3B C 0.8559(9) -0.3308(6) 0.5981(7) 0.0390(17) Uani 0.47(3) 1 d G . P A 2
H3B H 0.831381 -0.396014 0.604000 0.047 Uiso 0.47(3) 1 calc R U P A 2
C4B C 0.9040(9) -0.3278(9) 0.5501(7) 0.0397(18) Uani 0.47(3) 1 d G . P A 2
H4B H 0.911642 -0.391066 0.523913 0.048 Uiso 0.47(3) 1 calc R U P A 2
C5B C 0.9407(8) -0.2303(12) 0.5412(7) 0.0447(17) Uani 0.47(3) 1 d G . P A 2
H5B H 0.972849 -0.228350 0.509076 0.054 Uiso 0.47(3) 1 calc R U P A 2
C6B C 0.9293(8) -0.1358(8) 0.5803(8) 0.0397(17) Uani 0.47(3) 1 d G . P A 2
H6B H 0.953794 -0.070581 0.574326 0.048 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 90.48(5) . . ?
N002 Fe01 N006 94.79(5) . . ?
N001 Fe01 N006 91.33(5) . . ?
N002 Fe01 N004 175.49(5) . . ?
N001 Fe01 N004 91.16(5) . . ?
N006 Fe01 N004 80.97(5) . . ?
N002 Fe01 N003 92.29(5) . . ?
N001 Fe01 N003 172.11(5) . . ?
N006 Fe01 N003 95.79(5) . . ?
N004 Fe01 N003 86.63(5) . . ?
N002 Fe01 N005 90.01(5) . . ?
N001 Fe01 N005 91.33(5) . . ?
N006 Fe01 N005 174.49(5) . . ?
N004 Fe01 N005 94.15(5) . . ?
N003 Fe01 N005 81.28(5) . . ?
C020 N005 C016 117.62(11) . . ?
C020 N005 Fe01 128.68(9) . . ?
C016 N005 Fe01 113.59(9) . . ?
C032 N006 C028 118.40(13) . . ?
C032 N006 Fe01 127.18(12) . . ?
C028 N006 Fe01 114.41(10) . . ?
C015 N003 C003 117.46(11) . . ?
C015 N003 Fe01 114.59(9) . . ?
C003 N003 Fe01 127.45(9) . . ?
C027 N004 C021 118.90(13) . . ?
C027 N004 Fe01 115.42(10) . . ?
C021 N004 Fe01 125.24(9) . . ?
C002 N002 Fe01 168.22(11) . . ?
C001 N001 Fe01 162.51(11) . . ?
N003 C015 C016 116.50(12) . . ?
N005 C016 C017 122.84(12) . . ?
N005 C016 C015 113.36(11) . . ?
C017 C016 C015 123.79(12) . . ?
C004 C003 C008 120.05(12) . . ?
C004 C003 N003 120.17(12) . . ?
C008 C003 N003 119.78(12) . . ?
C022 C021 C026 120.36(13) . . ?
C022 C021 N004 120.06(12) . . ?
C026 C021 N004 119.50(12) . . ?
C023 C024 C025 118.40(13) . . ?
C023 C024 C1A 118.2(4) . . ?
C025 C024 C1A 123.4(4) . . ?
C023 C024 C1B 125.3(5) . . ?
C025 C024 C1B 116.1(5) . . ?
C008 C007 C006 121.17(13) . . ?
C013 C012 C011 119.57(13) . . ?
C011 C010 C009 121.05(13) . . ?
C023 C022 C021 119.70(13) . . ?
C007 C008 C003 119.73(13) . . ?
C026 C025 C024 121.38(13) . . ?
N002 C002 S002 179.50(13) . . ?
C003 C004 C005 119.79(13) . . ?
N005 C020 C019 122.60(13) . . ?
C004 C005 C006 121.27(13) . . ?
C010 C009 C014 118.04(13) . . ?
C010 C009 C006 121.19(12) . . ?
C014 C009 C006 120.72(13) . . ?
C016 C017 C018 118.81(13) . . ?
C007 C006 C005 117.97(12) . . ?
C007 C006 C009 121.82(12) . . ?
C005 C006 C009 120.18(13) . . ?
C019 C018 C017 118.60(13) . . ?
N001 C001 S001 176.89(13) . . ?
C012 C011 C010 120.12(14) . . ?
C025 C026 C021 119.32(13) . . ?
N006 C028 C029 122.66(16) . . ?
N006 C028 C027 113.26(12) . . ?
C029 C028 C027 124.09(16) . . ?
C013 C014 C009 120.96(14) . . ?
C012 C013 C014 120.25(14) . . ?
C022 C023 C024 120.82(13) . . ?
N004 C027 C028 115.85(14) . . ?
C018 C019 C020 119.50(13) . . ?
N006 C032 C031 121.30(18) . . ?
C030 C031 C032 120.16(17) . . ?
C030 C029 C028 118.47(19) . . ?
C031 C030 C029 118.98(16) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 116.0(6) . . ?
C6A C1A C024 123.2(6) . . ?
C3A C2A C1A 120.0 . . ?
C2A C3A C4A 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 124.6(7) . . ?
C6B C1B C024 115.0(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 N002 1.9282(13) . ?
Fe01 N001 1.9347(12) . ?
Fe01 N006 1.9426(12) . ?
Fe01 N004 1.9526(13) . ?
Fe01 N003 1.9539(11) . ?
Fe01 N005 1.9564(11) . ?
S002 C002 1.6243(15) . ?
S001 C001 1.6260(14) . ?
N005 C020 1.3310(17) . ?
N005 C016 1.3475(17) . ?
N006 C032 1.3334(19) . ?
N006 C028 1.347(2) . ?
N003 C015 1.2828(16) . ?
N003 C003 1.4253(16) . ?
N004 C027 1.2775(18) . ?
N004 C021 1.4194(17) . ?
N002 C002 1.156(2) . ?
N001 C001 1.1503(18) . ?
C015 C016 1.4386(17) . ?
C016 C017 1.3746(18) . ?
C003 C004 1.374(2) . ?
C003 C008 1.3824(18) . ?
C021 C022 1.379(2) . ?
C021 C026 1.3804(19) . ?
C024 C023 1.384(2) . ?
C024 C025 1.386(2) . ?
C024 C1A 1.482(5) . ?
C024 C1B 1.483(6) . ?
C007 C008 1.3803(18) . ?
C007 C006 1.386(2) . ?
C012 C013 1.376(2) . ?
C012 C011 1.378(2) . ?
C010 C011 1.3807(19) . ?
C010 C009 1.3868(19) . ?
C022 C023 1.379(2) . ?
C025 C026 1.3730(19) . ?
C004 C005 1.3803(18) . ?
C020 C019 1.3765(18) . ?
C005 C006 1.3879(18) . ?
C009 C014 1.3868(19) . ?
C009 C006 1.4739(18) . ?
C017 C018 1.3782(19) . ?
C018 C019 1.373(2) . ?
C028 C029 1.381(2) . ?
C028 C027 1.438(2) . ?
C014 C013 1.381(2) . ?
C032 C031 1.382(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 . ?
