#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312177.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_2312177
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                 115.7701(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2972(2)
_cell_length_b                   12.47540(10)
_cell_length_c                   17.2406(2)
_cell_measurement_reflns_used    10906
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.36
_cell_measurement_theta_min      1.857
_cell_volume                     3350.34(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  0.0311
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       22
_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            25152
_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         25.079
_diffrn_reflns_theta_min         1.871
_exptl_absorpt_coefficient_mu    0.449
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0082(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   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7809
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0383
_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)+(0.0580P)²+0.6175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6759
_reflns_number_total             7809
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_255K.cif
_cod_data_source_block           SC2_255K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312177
_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 0.75892(2) 0.30361(2) 0.82528(2) 0.05312(9) Uani 1 1 d . . . . .
S002 S 0.54534(4) 0.34267(5) 0.92185(3) 0.07177(14) Uani 1 1 d . . . . .
S001 S 0.95215(4) 0.11494(4) 1.07029(4) 0.07845(16) Uani 1 1 d . . . . .
N005 N 0.71078(9) 0.14283(11) 0.79375(8) 0.0525(3) Uani 1 1 d . . . . .
N006 N 0.81104(12) 0.45692(12) 0.82150(10) 0.0677(4) Uani 1 1 d . . . . .
N003 N 0.66764(9) 0.31057(10) 0.68797(9) 0.0522(3) Uani 1 1 d . . . . .
N004 N 0.84820(9) 0.27529(11) 0.76610(8) 0.0522(3) Uani 1 1 d . . . . .
N002 N 0.67176(13) 0.36081(17) 0.86649(12) 0.0813(5) Uani 1 1 d . . . . .
N001 N 0.84773(11) 0.25429(14) 0.94437(10) 0.0670(4) Uani 1 1 d . . . . .
C015 C 0.63964(11) 0.21943(14) 0.65527(11) 0.0570(4) Uani 1 1 d . . . . .
H015 H 0.605125 0.212940 0.596452 0.068 Uiso 1 1 calc R U . . .
C016 C 0.66169(11) 0.12558(13) 0.70998(11) 0.0538(3) Uani 1 1 d . . . . .
C003 C 0.64807(10) 0.40012(13) 0.63188(10) 0.0526(3) Uani 1 1 d . . . . .
C021 C 0.85769(10) 0.17793(13) 0.72909(10) 0.0521(3) Uani 1 1 d . . . . .
C024 C 0.86636(11) -0.01628(14) 0.65556(11) 0.0587(4) Uani 1 1 d D . . . .
C007 C 0.60401(13) 0.58281(14) 0.60236(12) 0.0621(4) Uani 1 1 d . . . . .
H007 H 0.586372 0.645931 0.618532 0.074 Uiso 1 1 calc R U . . .
C012 C 0.56877(16) 0.85314(18) 0.36485(16) 0.0807(6) Uani 1 1 d . . . . .
H012 H 0.561555 0.912873 0.330095 0.097 Uiso 1 1 calc R U . . .
C010 C 0.55982(12) 0.66453(16) 0.38084(12) 0.0649(4) Uani 1 1 d . . . . .
H010 H 0.545427 0.596970 0.355832 0.078 Uiso 1 1 calc R U . . .
C022 C 0.83965(12) 0.17229(14) 0.64293(11) 0.0598(4) Uani 1 1 d . . . . .
H022 H 0.824309 0.233966 0.609296 0.072 Uiso 1 1 calc R U . . .
C008 C 0.62376(12) 0.49509(14) 0.65599(11) 0.0601(4) Uani 1 1 d . . . . .
H008 H 0.620730 0.499802 0.708432 0.072 Uiso 1 1 calc R U . . .
C025 C 0.88371(11) -0.00925(14) 0.74148(11) 0.0583(4) Uani 1 1 d . . . . .
H025 H 0.898475 -0.070952 0.775094 0.070 Uiso 1 1 calc R U . . .
C002 C 0.61926(13) 0.35268(14) 0.88966(11) 0.0603(4) Uani 1 1 d . . . . .
C004 C 0.65337(12) 0.39482(14) 0.55515(11) 0.0602(4) Uani 1 1 d . . . . .
H004 H 0.669786 0.331112 0.538550 0.072 Uiso 1 1 calc R U . . .
C020 C 0.73107(12) 0.05904(14) 0.84638(11) 0.0602(4) Uani 1 1 d . . . . .
H020 H 0.764527 0.070377 0.904892 0.072 Uiso 1 1 calc R U . . .
C005 C 0.63462(13) 0.48293(14) 0.50250(12) 0.0617(4) Uani 1 1 d . . . . .
H005 H 0.638642 0.477996 0.450556 0.074 Uiso 1 1 calc R U . . .
C009 C 0.59317(12) 0.67423(14) 0.46903(12) 0.0593(4) Uani 1 1 d . . . . .
C017 C 0.63357(13) 0.02524(15) 0.67792(13) 0.0697(5) Uani 1 1 d . . . . .
H017 H 0.599543 0.015317 0.619342 0.084 Uiso 1 1 calc R U . . .
C006 C 0.60985(11) 0.57901(13) 0.52500(11) 0.0564(4) Uani 1 1 d . . . . .
C018 C 0.65618(15) -0.06038(16) 0.73321(15) 0.0764(5) Uani 1 1 d . . . . .
H018 H 0.638302 -0.129270 0.712604 0.092 Uiso 1 1 calc R U . . .
C001 C 0.89172(12) 0.19715(13) 0.99761(11) 0.0574(4) Uani 1 1 d . . . . .
C011 C 0.54736(14) 0.75329(18) 0.32885(14) 0.0741(5) Uani 1 1 d . . . . .
H011 H 0.524422 0.745216 0.269381 0.089 Uiso 1 1 calc R U . . .
C026 C 0.87966(11) 0.08680(13) 0.77843(10) 0.0548(3) Uani 1 1 d . . . . .
H026 H 0.891735 0.090008 0.836474 0.066 Uiso 1 1 calc R U . . .
C028 C 0.86697(14) 0.46061(15) 0.78667(13) 0.0691(5) Uani 1 1 d . . . . .
C014 C 0.61279(16) 0.77600(16) 0.50332(14) 0.0756(5) Uani 1 1 d . . . . .
H014 H 0.634712 0.785069 0.562627 0.091 Uiso 1 1 calc R U . . .
C013 C 0.60056(18) 0.86442(17) 0.45150(17) 0.0879(7) Uani 1 1 d . . . . .
H013 H 0.614183 0.932292 0.476054 0.105 Uiso 1 1 calc R U . . .
C023 C 0.84426(13) 0.07625(16) 0.60689(12) 0.0650(4) Uani 1 1 d . . . . .
H023 H 0.832363 0.073286 0.548880 0.078 Uiso 1 1 calc R U . . .
C027 C 0.88201(13) 0.35993(15) 0.75436(12) 0.0637(4) Uani 1 1 d . . . . .
H027 H 0.916261 0.357263 0.725155 0.076 Uiso 1 1 calc R U . . .
C019 C 0.70510(13) -0.04310(15) 0.81860(14) 0.0691(5) Uani 1 1 d . . . . .
H019 H 0.720633 -0.099800 0.857461 0.083 Uiso 1 1 calc R U . . .
C032 C 0.7942(2) 0.54820(18) 0.85199(15) 0.0918(8) Uani 1 1 d . . . . .
H032 H 0.755226 0.547789 0.875904 0.110 Uiso 1 1 calc R U . . .
C031 C 0.8339(3) 0.6433(2) 0.8484(2) 0.1211(12) Uani 1 1 d . . . . .
H031 H 0.821139 0.706179 0.869466 0.145 Uiso 1 1 calc R U . . .
C029 C 0.9087(2) 0.55309(19) 0.78237(19) 0.1003(8) Uani 1 1 d . . . . .
H029 H 0.947501 0.552374 0.758293 0.120 Uiso 1 1 calc R U . . .
C030 C 0.8918(3) 0.6452(2) 0.8141(2) 0.1254(12) Uani 1 1 d . . . . .
H030 H 0.919254 0.708648 0.812556 0.151 Uiso 1 1 calc R U . . .
C1A C 0.8726(6) -0.1234(5) 0.6202(6) 0.067(2) Uani 0.53(3) 1 d DG . P A 1
C2A C 0.8254(7) -0.2075(6) 0.6310(6) 0.099(2) Uani 0.53(3) 1 d G . P A 1
H2A H 0.790422 -0.195712 0.658617 0.119 Uiso 0.53(3) 1 calc R U P A 1
C3A C 0.8304(9) -0.3091(5) 0.6004(7) 0.111(3) Uani 0.53(3) 1 d G . P A 1
H3A H 0.798796 -0.365295 0.607565 0.133 Uiso 0.53(3) 1 calc R U P A 1
C4A C 0.8826(8) -0.3266(7) 0.5591(7) 0.099(3) Uani 0.53(3) 1 d G . P A 1
H4A H 0.885991 -0.394622 0.538589 0.119 Uiso 0.53(3) 1 calc R U P A 1
C5A C 0.9299(6) -0.2426(12) 0.5483(7) 0.095(3) Uani 0.53(3) 1 d G . P A 1
H5A H 0.964811 -0.254364 0.520662 0.113 Uiso 0.53(3) 1 calc R U P A 1
C6A C 0.9248(6) -0.1410(10) 0.5789(7) 0.0806(19) Uani 0.53(3) 1 d G . P A 1
H6A H 0.956437 -0.084780 0.571712 0.097 Uiso 0.53(3) 1 calc R U P A 1
C1B C 0.8761(8) -0.1149(6) 0.6160(7) 0.077(3) Uani 0.47(3) 1 d DG . P A 2
C2B C 0.8451(10) -0.2128(7) 0.6289(6) 0.088(2) Uani 0.47(3) 1 d G . P A 2
H2B H 0.812930 -0.215962 0.660307 0.105 Uiso 0.47(3) 1 calc R U P A 2
C3B C 0.8621(13) -0.3059(6) 0.5949(6) 0.105(3) Uani 0.47(3) 1 d G . P A 2
H3B H 0.841374 -0.371448 0.603512 0.126 Uiso 0.47(3) 1 calc R U P A 2
C4B C 0.9101(12) -0.3012(10) 0.5480(6) 0.103(3) Uani 0.47(3) 1 d G . P A 2
H4B H 0.921545 -0.363521 0.525220 0.123 Uiso 0.47(3) 1 calc R U P A 2
C5B C 0.9411(7) -0.2033(14) 0.5351(7) 0.098(3) Uani 0.47(3) 1 d G . P A 2
H5B H 0.973273 -0.200108 0.503722 0.117 Uiso 0.47(3) 1 calc R U P A 2
C6B C 0.9241(7) -0.1101(11) 0.5691(8) 0.085(2) Uani 0.47(3) 1 d G . P A 2
H6B H 0.944829 -0.044621 0.560515 0.102 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 95.79(7) . . ?
N001 Fe01 N006 99.05(7) . . ?
N002 Fe01 N006 94.75(8) . . ?
N001 Fe01 N005 90.71(6) . . ?
N002 Fe01 N005 98.62(7) . . ?
N006 Fe01 N005 162.56(6) . . ?
N001 Fe01 N003 164.12(6) . . ?
N002 Fe01 N003 93.85(6) . . ?
N006 Fe01 N003 92.69(5) . . ?
N005 Fe01 N003 75.35(5) . . ?
N001 Fe01 N004 92.54(6) . . ?
N002 Fe01 N004 167.67(7) . . ?
N006 Fe01 N004 74.93(6) . . ?
N005 Fe01 N004 90.32(5) . . ?
N003 Fe01 N004 80.16(5) . . ?
C020 N005 C016 117.82(15) . . ?
C020 N005 Fe01 127.14(12) . . ?
C016 N005 Fe01 114.70(11) . . ?
C032 N006 C028 118.0(2) . . ?
C032 N006 Fe01 125.80(19) . . ?
C028 N006 Fe01 116.22(12) . . ?
C015 N003 C003 118.11(14) . . ?
C015 N003 Fe01 113.52(11) . . ?
C003 N003 Fe01 127.63(10) . . ?
C027 N004 C021 119.48(15) . . ?
C027 N004 Fe01 113.79(12) . . ?
C021 N004 Fe01 125.79(10) . . ?
C002 N002 Fe01 154.57(18) . . ?
C001 N001 Fe01 158.79(15) . . ?
N003 C015 C016 119.62(15) . . ?
N005 C016 C017 122.05(16) . . ?
N005 C016 C015 115.96(14) . . ?
C017 C016 C015 122.00(16) . . ?
C004 C003 C008 119.36(15) . . ?
C004 C003 N003 121.68(14) . . ?
C008 C003 N003 118.96(14) . . ?
C026 C021 C022 119.83(16) . . ?
C026 C021 N004 119.17(15) . . ?
C022 C021 N004 120.86(15) . . ?
C023 C024 C025 118.23(16) . . ?
C023 C024 C1B 118.8(5) . . ?
C025 C024 C1B 122.8(5) . . ?
C023 C024 C1A 123.5(4) . . ?
C025 C024 C1A 118.3(4) . . ?
C008 C007 C006 121.35(16) . . ?
C013 C012 C011 119.6(2) . . ?
C009 C010 C011 121.2(2) . . ?
C023 C022 C021 120.19(16) . . ?
C007 C008 C003 119.95(16) . . ?
C026 C025 C024 121.48(16) . . ?
N002 C002 S002 179.35(19) . . ?
C003 C004 C005 120.38(16) . . ?
N005 C020 C019 123.07(17) . . ?
C004 C005 C006 121.43(16) . . ?
C010 C009 C014 117.46(18) . . ?
C010 C009 C006 121.30(17) . . ?
C014 C009 C006 121.21(17) . . ?
C016 C017 C018 119.20(18) . . ?
C007 C006 C005 117.50(16) . . ?
C007 C006 C009 121.84(15) . . ?
C005 C006 C009 120.63(16) . . ?
C019 C018 C017 119.00(18) . . ?
N001 C001 S001 178.56(18) . . ?
C012 C011 C010 120.0(2) . . ?
C021 C026 C025 119.48(15) . . ?
N006 C028 C029 123.2(2) . . ?
N006 C028 C027 115.38(16) . . ?
C029 C028 C027 121.4(2) . . ?
C013 C014 C009 121.3(2) . . ?
C012 C013 C014 120.4(2) . . ?
C022 C023 C024 120.79(16) . . ?
N004 C027 C028 119.42(18) . . ?
C018 C019 C020 118.85(18) . . ?
N006 C032 C031 120.9(3) . . ?
C030 C031 C032 120.3(3) . . ?
C030 C029 C028 118.4(3) . . ?
C029 C030 C031 119.2(3) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 118.1(5) . . ?
C6A C1A C024 121.9(5) . . ?
C3A C2A C1A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B C024 122.6(7) . . ?
C6B C1B C024 117.2(7) . . ?
C1B C2B C3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C4B C5B C6B 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 2.0521(16) . ?
Fe01 N002 2.0538(19) . ?
Fe01 N006 2.1275(17) . ?
Fe01 N005 2.1490(14) . ?
Fe01 N003 2.2033(14) . ?
Fe01 N004 2.2183(14) . ?
S002 C002 1.605(2) . ?
S001 C001 1.6049(18) . ?
N005 C020 1.328(2) . ?
N005 C016 1.337(2) . ?
N006 C032 1.339(3) . ?
N006 C028 1.343(3) . ?
N003 C015 1.268(2) . ?
N003 C003 1.419(2) . ?
N004 C027 1.265(2) . ?
N004 C021 1.414(2) . ?
N002 C002 1.145(3) . ?
N001 C001 1.150(2) . ?
C015 C016 1.447(2) . ?
C016 C017 1.369(2) . ?
C003 C004 1.367(2) . ?
C003 C008 1.380(2) . ?
C021 C026 1.371(2) . ?
C021 C022 1.380(2) . ?
C024 C023 1.380(3) . ?
C024 C025 1.380(2) . ?
C024 C1B 1.451(6) . ?
C024 C1A 1.492(5) . ?
C007 C008 1.376(2) . ?
C007 C006 1.381(2) . ?
C012 C013 1.356(3) . ?
C012 C011 1.369(3) . ?
C010 C009 1.377(3) . ?
C010 C011 1.381(3) . ?
C022 C023 1.368(3) . ?
C025 C026 1.373(2) . ?
C004 C005 1.372(2) . ?
C020 C019 1.367(3) . ?
C005 C006 1.384(2) . ?
C009 C014 1.379(3) . ?
C009 C006 1.478(2) . ?
C017 C018 1.371(3) . ?
C018 C019 1.359(3) . ?
C028 C029 1.380(3) . ?
C028 C027 1.443(3) . ?
C014 C013 1.377(3) . ?
C032 C031 1.386(4) . ?
C031 C030 1.366(5) . ?
C029 C030 1.358(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 . ?
