#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/22/2312221.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_2312221
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                 115.7845(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.37950(10)
_cell_length_b                   12.28720(10)
_cell_length_c                   16.95150(10)
_cell_measurement_reflns_used    15429
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.78
_cell_measurement_theta_min      1.881
_cell_volume                     3259.50(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_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  0.0338
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.971
_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            24374
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        22.426
_diffrn_reflns_theta_max         25.074
_diffrn_reflns_theta_min         1.885
_exptl_absorpt_coefficient_mu    0.461
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0050(6)
_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   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7593
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0368
_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)+(0.0526P)²+0.9906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6899
_reflns_number_total             7593
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_195K.cif
_cod_data_source_block           SC2_195K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312221
_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 0.75517(2) 0.29077(2) 0.81522(2) 0.03763(8) Uani 1 1 d . . . . .
S002 S 0.54647(3) 0.33330(4) 0.91760(3) 0.04716(12) Uani 1 1 d . . . . .
S001 S 0.94783(3) 0.13474(4) 1.07699(3) 0.05614(13) Uani 1 1 d . . . . .
N005 N 0.71336(8) 0.13897(10) 0.79432(8) 0.0354(3) Uani 1 1 d . . . . .
N006 N 0.79918(11) 0.43875(12) 0.82348(9) 0.0494(4) Uani 1 1 d . . . . .
N003 N 0.66941(8) 0.30356(10) 0.69135(8) 0.0370(3) Uani 1 1 d . . . . .
N004 N 0.83974(9) 0.26682(11) 0.76715(8) 0.0397(3) Uani 1 1 d . . . . .
N002 N 0.67193(11) 0.32640(14) 0.85804(10) 0.0521(4) Uani 1 1 d . . . . .
N001 N 0.83969(9) 0.25447(12) 0.93313(9) 0.0444(3) Uani 1 1 d . . . . .
C015 C 0.63616(11) 0.21301(12) 0.65527(10) 0.0398(3) Uani 1 1 d . . . . .
H015 H 0.598740 0.208763 0.596074 0.048 Uiso 1 1 calc R U . . .
C016 C 0.65928(10) 0.11811(12) 0.71046(10) 0.0380(3) Uani 1 1 d . . . . .
C003 C 0.64982(10) 0.39726(12) 0.63673(10) 0.0381(3) Uani 1 1 d . . . . .
C021 C 0.85166(10) 0.16782(13) 0.73051(10) 0.0397(3) Uani 1 1 d . . . . .
C024 C 0.86614(10) -0.02805(14) 0.65772(11) 0.0442(4) Uani 1 1 d D . . . .
C007 C 0.60327(11) 0.58182(13) 0.60828(11) 0.0437(3) Uani 1 1 d . . . . .
H007 H 0.584021 0.644529 0.624754 0.052 Uiso 1 1 calc R U . . .
C012 C 0.57116(13) 0.86349(15) 0.37227(14) 0.0539(4) Uani 1 1 d . . . . .
H012 H 0.563497 0.925060 0.337743 0.065 Uiso 1 1 calc R U . . .
C010 C 0.56186(11) 0.67162(14) 0.38546(11) 0.0457(4) Uani 1 1 d . . . . .
H010 H 0.547282 0.603627 0.358957 0.055 Uiso 1 1 calc R U . . .
C022 C 0.83319(12) 0.16238(14) 0.64302(11) 0.0463(4) Uani 1 1 d . . . . .
H022 H 0.815424 0.224352 0.608207 0.056 Uiso 1 1 calc R U . . .
C008 C 0.62246(11) 0.49121(13) 0.66135(11) 0.0425(3) Uani 1 1 d . . . . .
H008 H 0.616996 0.493342 0.713525 0.051 Uiso 1 1 calc R U . . .
C025 C 0.88386(11) -0.02067(14) 0.74549(11) 0.0443(3) Uani 1 1 d . . . . .
H025 H 0.900309 -0.082839 0.780190 0.053 Uiso 1 1 calc R U . . .
C002 C 0.62010(11) 0.33035(13) 0.88325(10) 0.0421(3) Uani 1 1 d . . . . .
C004 C 0.65768(11) 0.39478(13) 0.55951(11) 0.0431(3) Uani 1 1 d . . . . .
H004 H 0.675755 0.331494 0.542527 0.052 Uiso 1 1 calc R U . . .
C020 C 0.73539(11) 0.05618(13) 0.85049(11) 0.0416(3) Uani 1 1 d . . . . .
H020 H 0.771501 0.069605 0.909064 0.050 Uiso 1 1 calc R U . . .
C005 C 0.63883(12) 0.48588(13) 0.50741(11) 0.0452(4) Uani 1 1 d . . . . .
H005 H 0.644161 0.483375 0.455177 0.054 Uiso 1 1 calc R U . . .
C009 C 0.59541(11) 0.67928(13) 0.47570(11) 0.0409(3) Uani 1 1 d . . . . .
C017 C 0.62823(12) 0.01571(14) 0.68125(11) 0.0476(4) Uani 1 1 d . . . . .
H017 H 0.591024 0.003927 0.622737 0.057 Uiso 1 1 calc R U . . .
C006 C 0.61202(10) 0.58140(13) 0.53118(10) 0.0402(3) Uani 1 1 d . . . . .
C018 C 0.65315(13) -0.06901(14) 0.74004(13) 0.0514(4) Uani 1 1 d . . . . .
H018 H 0.633647 -0.139310 0.721920 0.062 Uiso 1 1 calc R U . . .
C001 C 0.88513(11) 0.20732(13) 0.99397(11) 0.0408(3) Uani 1 1 d . . . . .
C011 C 0.54964(12) 0.76281(16) 0.33411(12) 0.0512(4) Uani 1 1 d . . . . .
H011 H 0.526773 0.756054 0.273507 0.061 Uiso 1 1 calc R U . . .
C026 C 0.87765(11) 0.07645(14) 0.78236(10) 0.0426(3) Uani 1 1 d . . . . .
H026 H 0.890860 0.080404 0.841668 0.051 Uiso 1 1 calc R U . . .
C028 C 0.85945(14) 0.45114(15) 0.79408(12) 0.0556(5) Uani 1 1 d . . . . .
C014 C 0.61603(13) 0.78163(14) 0.51277(13) 0.0501(4) Uani 1 1 d . . . . .
H014 H 0.638384 0.789035 0.573285 0.060 Uiso 1 1 calc R U . . .
C013 C 0.60399(14) 0.87302(15) 0.46146(14) 0.0571(5) Uani 1 1 d . . . . .
H013 H 0.618218 0.941290 0.487514 0.069 Uiso 1 1 calc R U . . .
C023 C 0.84108(12) 0.06517(15) 0.60725(11) 0.0483(4) Uani 1 1 d . . . . .
H023 H 0.829410 0.062023 0.548296 0.058 Uiso 1 1 calc R U . . .
C027 C 0.87848(13) 0.35200(15) 0.76067(12) 0.0503(4) Uani 1 1 d . . . . .
H027 H 0.916785 0.350270 0.735824 0.060 Uiso 1 1 calc R U . . .
C019 C 0.70714(12) -0.04799(14) 0.82568(12) 0.0468(4) Uani 1 1 d . . . . .
H019 H 0.724537 -0.103926 0.866725 0.056 Uiso 1 1 calc R U . . .
C032 C 0.77631(16) 0.52533(16) 0.85587(13) 0.0648(6) Uani 1 1 d . . . . .
H032 H 0.735068 0.517577 0.876574 0.078 Uiso 1 1 calc R U . . .
C031 C 0.8121(2) 0.62469(19) 0.85922(18) 0.0866(9) Uani 1 1 d . . . . .
H031 H 0.794106 0.684093 0.880851 0.104 Uiso 1 1 calc R U . . .
C029 C 0.89894(19) 0.54899(19) 0.79668(18) 0.0811(8) Uani 1 1 d . . . . .
H029 H 0.940493 0.555490 0.776273 0.097 Uiso 1 1 calc R U . . .
C030 C 0.8741(2) 0.63813(19) 0.8312(2) 0.0979(11) Uani 1 1 d . . . . .
H030 H 0.899470 0.705778 0.835010 0.117 Uiso 1 1 calc R U . . .
C1A C 0.8724(8) -0.1329(4) 0.6168(8) 0.0491(16) Uani 0.56(3) 1 d DG . P A 1
C2A C 0.8308(7) -0.2210(7) 0.6325(6) 0.0676(19) Uani 0.56(3) 1 d G . P A 1
H2A H 0.796790 -0.210793 0.661668 0.081 Uiso 0.56(3) 1 calc R U P A 1
C3A C 0.8400(8) -0.3244(5) 0.6044(6) 0.076(2) Uani 0.56(3) 1 d G . P A 1
H3A H 0.812160 -0.383390 0.614875 0.091 Uiso 0.56(3) 1 calc R U P A 1
C4A C 0.8908(7) -0.3397(7) 0.5608(7) 0.067(2) Uani 0.56(3) 1 d G . P A 1
H4A H 0.896984 -0.408918 0.541995 0.080 Uiso 0.56(3) 1 calc R U P A 1
C5A C 0.9324(7) -0.2516(10) 0.5451(6) 0.0643(19) Uani 0.56(3) 1 d G . P A 1
H5A H 0.966436 -0.261851 0.515906 0.077 Uiso 0.56(3) 1 calc R U P A 1
C6A C 0.9232(7) -0.1482(8) 0.5732(7) 0.0582(14) Uani 0.56(3) 1 d G . P A 1
H6A H 0.951067 -0.089254 0.562700 0.070 Uiso 0.56(3) 1 calc R U P A 1
C1B C 0.8801(9) -0.1329(7) 0.6251(9) 0.051(2) Uani 0.44(3) 1 d DG . P A 2
C2B C 0.8481(9) -0.2334(9) 0.6343(7) 0.0581(19) Uani 0.44(3) 1 d G . P A 2
H2B H 0.816211 -0.239015 0.666147 0.070 Uiso 0.44(3) 1 calc R U P A 2
C3B C 0.8638(11) -0.3254(6) 0.5958(7) 0.071(3) Uani 0.44(3) 1 d G . P A 2
H3B H 0.842445 -0.392574 0.601983 0.085 Uiso 0.44(3) 1 calc R U P A 2
C4B C 0.9115(10) -0.3169(11) 0.5482(7) 0.066(3) Uani 0.44(3) 1 d G . P A 2
H4B H 0.922052 -0.378460 0.522485 0.080 Uiso 0.44(3) 1 calc R U P A 2
C5B C 0.9435(8) -0.2164(14) 0.5390(8) 0.068(2) Uani 0.44(3) 1 d G . P A 2
H5B H 0.975426 -0.210788 0.507149 0.082 Uiso 0.44(3) 1 calc R U P A 2
C6B C 0.9278(10) -0.1244(10) 0.5775(10) 0.067(2) Uani 0.44(3) 1 d G . P A 2
H6B H 0.949193 -0.057227 0.571312 0.081 Uiso 0.44(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 91.15(6) . . ?
N002 Fe01 N006 95.52(7) . . ?
N001 Fe01 N006 92.44(6) . . ?
N002 Fe01 N005 90.24(6) . . ?
N001 Fe01 N005 91.27(6) . . ?
N006 Fe01 N005 173.08(6) . . ?
N002 Fe01 N003 92.25(6) . . ?
N001 Fe01 N003 171.19(6) . . ?
N006 Fe01 N003 95.32(6) . . ?
N005 Fe01 N003 80.60(5) . . ?
N002 Fe01 N004 175.15(6) . . ?
N001 Fe01 N004 91.41(6) . . ?
N006 Fe01 N004 80.26(6) . . ?
N005 Fe01 N004 93.81(5) . . ?
N003 Fe01 N004 85.80(5) . . ?
C020 N005 C016 117.51(13) . . ?
C020 N005 Fe01 128.61(11) . . ?
C016 N005 Fe01 113.76(10) . . ?
C032 N006 C028 118.66(19) . . ?
C032 N006 Fe01 126.44(17) . . ?
C028 N006 Fe01 114.89(12) . . ?
C015 N003 C003 117.51(13) . . ?
C015 N003 Fe01 114.34(10) . . ?
C003 N003 Fe01 127.59(10) . . ?
C027 N004 C021 118.82(15) . . ?
C027 N004 Fe01 115.22(13) . . ?
C021 N004 Fe01 125.45(11) . . ?
C002 N002 Fe01 169.27(16) . . ?
C001 N001 Fe01 162.80(14) . . ?
N003 C015 C016 116.97(14) . . ?
N005 C016 C017 122.70(14) . . ?
N005 C016 C015 113.71(13) . . ?
C017 C016 C015 123.58(14) . . ?
C004 C003 C008 119.78(14) . . ?
C004 C003 N003 120.47(14) . . ?
C008 C003 N003 119.76(14) . . ?
C026 C021 C022 120.46(15) . . ?
C026 C021 N004 119.28(14) . . ?
C022 C021 N004 120.17(15) . . ?
C023 C024 C025 118.28(16) . . ?
C023 C024 C1B 123.7(6) . . ?
C025 C024 C1B 117.9(6) . . ?
C023 C024 C1A 119.7(5) . . ?
C025 C024 C1A 122.0(5) . . ?
C008 C007 C006 121.35(15) . . ?
C013 C012 C011 119.71(17) . . ?
C011 C010 C009 121.23(17) . . ?
C023 C022 C021 119.80(16) . . ?
C007 C008 C003 119.71(15) . . ?
C026 C025 C024 121.41(16) . . ?
N002 C002 S002 178.71(17) . . ?
C003 C004 C005 119.96(15) . . ?
N005 C020 C019 122.78(15) . . ?
C004 C005 C006 121.29(16) . . ?
C014 C009 C010 117.78(16) . . ?
C014 C009 C006 120.79(15) . . ?
C010 C009 C006 121.39(15) . . ?
C016 C017 C018 118.80(16) . . ?
C007 C006 C005 117.91(15) . . ?
C007 C006 C009 121.93(14) . . ?
C005 C006 C009 120.16(15) . . ?
C019 C018 C017 118.76(16) . . ?
N001 C001 S001 176.96(16) . . ?
C012 C011 C010 120.03(18) . . ?
C025 C026 C021 119.18(15) . . ?
N006 C028 C029 122.9(2) . . ?
N006 C028 C027 113.41(16) . . ?
C029 C028 C027 123.7(2) . . ?
C013 C014 C009 121.07(18) . . ?
C012 C013 C014 120.18(18) . . ?
C022 C023 C024 120.85(16) . . ?
N004 C027 C028 116.10(18) . . ?
C018 C019 C020 119.42(16) . . ?
N006 C032 C031 121.3(3) . . ?
C032 C031 C030 120.7(3) . . ?
C028 C029 C030 117.3(3) . . ?
C031 C030 C029 119.1(2) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 115.8(6) . . ?
C6A C1A C024 123.8(6) . . ?
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 126.8(8) . . ?
C6B C1B C024 113.1(8) . . ?
C3B C2B C1B 120.0 . . ?
C2B C3B C4B 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 1.9298(17) . ?
Fe01 N001 1.9487(14) . ?
Fe01 N006 1.9538(16) . ?
Fe01 N005 1.9770(12) . ?
Fe01 N003 1.9831(13) . ?
Fe01 N004 1.9882(15) . ?
S002 C002 1.6206(19) . ?
S001 C001 1.6215(17) . ?
N005 C020 1.3308(19) . ?
N005 C016 1.3444(19) . ?
N006 C032 1.335(2) . ?
N006 C028 1.350(3) . ?
N003 C015 1.2800(19) . ?
N003 C003 1.4228(19) . ?
N004 C027 1.275(2) . ?
N004 C021 1.421(2) . ?
N002 C002 1.154(2) . ?
N001 C001 1.146(2) . ?
C015 C016 1.439(2) . ?
C016 C017 1.374(2) . ?
C003 C004 1.374(2) . ?
C003 C008 1.380(2) . ?
C021 C026 1.375(2) . ?
C021 C022 1.376(2) . ?
C024 C023 1.382(2) . ?
C024 C025 1.385(2) . ?
C024 C1B 1.463(6) . ?
C024 C1A 1.489(5) . ?
C007 C008 1.378(2) . ?
C007 C006 1.380(2) . ?
C012 C013 1.369(3) . ?
C012 C011 1.370(3) . ?
C010 C011 1.378(2) . ?
C010 C009 1.383(2) . ?
C022 C023 1.373(2) . ?
C025 C026 1.373(2) . ?
C004 C005 1.374(2) . ?
C020 C019 1.370(2) . ?
C005 C006 1.386(2) . ?
C009 C014 1.382(2) . ?
C009 C006 1.476(2) . ?
C017 C018 1.374(2) . ?
C018 C019 1.367(3) . ?
C028 C029 1.376(3) . ?
C028 C027 1.441(3) . ?
C014 C013 1.379(2) . ?
C032 C031 1.360(4) . ?
C031 C030 1.363(5) . ?
C029 C030 1.396(4) . ?
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 . ?
