#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/22/2312210.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_2312210
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                 115.7938(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2520(2)
_cell_length_b                   12.46330(10)
_cell_length_c                   17.2293(2)
_cell_measurement_reflns_used    11722
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.405
_cell_measurement_theta_min      1.862
_cell_volume                     3335.49(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 0.940
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.63582
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.940
_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            25023
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        22.426
_diffrn_reflns_theta_max         25.079
_diffrn_reflns_theta_min         1.874
_exptl_absorpt_coefficient_mu    0.451
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0077(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   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7785
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0379
_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)+(0.0559P)²+0.7101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1123
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6821
_reflns_number_total             7785
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_237K.cif
_cod_data_source_block           SC2_237K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312210
_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 0.75872(2) 0.30360(2) 0.82457(2) 0.04923(9) Uani 1 1 d . . . . .
S002 S 0.54523(3) 0.34205(4) 0.92173(3) 0.06501(14) Uani 1 1 d . . . . .
S001 S 0.95192(4) 0.11600(4) 1.07040(3) 0.07181(15) Uani 1 1 d . . . . .
N005 N 0.71101(9) 0.14315(10) 0.79382(8) 0.0473(3) Uani 1 1 d . . . . .
N006 N 0.81080(11) 0.45648(12) 0.82136(10) 0.0630(4) Uani 1 1 d . . . . .
N003 N 0.66763(9) 0.31049(10) 0.68794(8) 0.0475(3) Uani 1 1 d . . . . .
N004 N 0.84812(9) 0.27496(11) 0.76635(8) 0.0479(3) Uani 1 1 d . . . . .
N002 N 0.67141(13) 0.36076(18) 0.86574(12) 0.0779(5) Uani 1 1 d . . . . .
N001 N 0.84753(11) 0.25528(13) 0.94383(10) 0.0622(4) Uani 1 1 d . . . . .
C015 C 0.63931(11) 0.21940(13) 0.65514(10) 0.0514(3) Uani 1 1 d . . . . .
H015 H 0.604477 0.212992 0.596309 0.062 Uiso 1 1 calc R U . . .
C016 C 0.66160(10) 0.12542(13) 0.70996(10) 0.0492(3) Uani 1 1 d . . . . .
C003 C 0.64805(10) 0.40016(13) 0.63194(10) 0.0482(3) Uani 1 1 d . . . . .
C021 C 0.85774(10) 0.17737(13) 0.72945(10) 0.0476(3) Uani 1 1 d . . . . .
C024 C 0.86623(11) -0.01717(14) 0.65589(11) 0.0538(4) Uani 1 1 d D . . . .
C007 C 0.60372(12) 0.58316(14) 0.60242(11) 0.0563(4) Uani 1 1 d . . . . .
H007 H 0.586066 0.646350 0.618613 0.068 Uiso 1 1 calc R U . . .
C012 C 0.56871(15) 0.85361(17) 0.36482(15) 0.0734(5) Uani 1 1 d . . . . .
H012 H 0.561203 0.913392 0.329960 0.088 Uiso 1 1 calc R U . . .
C010 C 0.55989(12) 0.66472(16) 0.38073(12) 0.0592(4) Uani 1 1 d . . . . .
H010 H 0.545608 0.597091 0.355688 0.071 Uiso 1 1 calc R U . . .
C022 C 0.83944(12) 0.17176(14) 0.64315(11) 0.0551(4) Uani 1 1 d . . . . .
H022 H 0.823898 0.233429 0.609409 0.066 Uiso 1 1 calc R U . . .
C008 C 0.62341(12) 0.49528(14) 0.65596(11) 0.0545(4) Uani 1 1 d . . . . .
H008 H 0.620138 0.499881 0.708334 0.065 Uiso 1 1 calc R U . . .
C025 C 0.88349(11) -0.01024(14) 0.74203(11) 0.0532(4) Uani 1 1 d . . . . .
H025 H 0.897912 -0.072042 0.775620 0.064 Uiso 1 1 calc R U . . .
C002 C 0.61897(13) 0.35208(14) 0.88918(11) 0.0564(4) Uani 1 1 d . . . . .
C004 C 0.65366(12) 0.39486(13) 0.55517(11) 0.0549(4) Uani 1 1 d . . . . .
H004 H 0.670318 0.331170 0.538644 0.066 Uiso 1 1 calc R U . . .
C020 C 0.73141(12) 0.05964(14) 0.84691(11) 0.0548(4) Uani 1 1 d . . . . .
H020 H 0.764937 0.071287 0.905434 0.066 Uiso 1 1 calc R U . . .
C005 C 0.63481(12) 0.48314(14) 0.50255(11) 0.0561(4) Uani 1 1 d . . . . .
H005 H 0.638988 0.478357 0.450639 0.067 Uiso 1 1 calc R U . . .
C009 C 0.59290(11) 0.67445(13) 0.46880(12) 0.0538(4) Uani 1 1 d . . . . .
C017 C 0.63335(13) 0.02482(15) 0.67807(12) 0.0634(4) Uani 1 1 d . . . . .
H017 H 0.599275 0.014579 0.619460 0.076 Uiso 1 1 calc R U . . .
C006 C 0.60968(11) 0.57930(13) 0.52505(11) 0.0515(3) Uani 1 1 d . . . . .
C018 C 0.65615(14) -0.06072(15) 0.73401(14) 0.0694(5) Uani 1 1 d . . . . .
H018 H 0.638214 -0.129812 0.713762 0.083 Uiso 1 1 calc R U . . .
C001 C 0.89144(12) 0.19833(13) 0.99738(11) 0.0531(4) Uani 1 1 d . . . . .
C011 C 0.54754(14) 0.75350(17) 0.32882(14) 0.0677(5) Uani 1 1 d . . . . .
H011 H 0.524837 0.745384 0.269325 0.081 Uiso 1 1 calc R U . . .
C026 C 0.87975(10) 0.08608(13) 0.77888(10) 0.0498(3) Uani 1 1 d . . . . .
H026 H 0.892058 0.089440 0.837010 0.060 Uiso 1 1 calc R U . . .
C028 C 0.86721(13) 0.46034(15) 0.78723(12) 0.0633(4) Uani 1 1 d . . . . .
C014 C 0.61255(15) 0.77653(15) 0.50341(14) 0.0676(5) Uani 1 1 d . . . . .
H014 H 0.634169 0.785471 0.562751 0.081 Uiso 1 1 calc R U . . .
C013 C 0.60075(17) 0.86513(16) 0.45178(16) 0.0783(6) Uani 1 1 d . . . . .
H013 H 0.614704 0.933021 0.476398 0.094 Uiso 1 1 calc R U . . .
C023 C 0.84416(12) 0.07535(15) 0.60721(11) 0.0590(4) Uani 1 1 d . . . . .
H023 H 0.832320 0.072295 0.549182 0.071 Uiso 1 1 calc R U . . .
C027 C 0.88258(12) 0.35950(14) 0.75491(12) 0.0581(4) Uani 1 1 d . . . . .
H027 H 0.917297 0.356721 0.726105 0.070 Uiso 1 1 calc R U . . .
C019 C 0.70529(13) -0.04270(15) 0.81932(13) 0.0627(4) Uani 1 1 d . . . . .
H019 H 0.720967 -0.099213 0.858436 0.075 Uiso 1 1 calc R U . . .
C032 C 0.79372(19) 0.54812(18) 0.85148(14) 0.0864(7) Uani 1 1 d . . . . .
H032 H 0.754188 0.547870 0.874794 0.104 Uiso 1 1 calc R U . . .
C031 C 0.8338(3) 0.6432(2) 0.8485(2) 0.1130(12) Uani 1 1 d . . . . .
H031 H 0.821065 0.705993 0.869777 0.136 Uiso 1 1 calc R U . . .
C029 C 0.90933(19) 0.55302(18) 0.78331(18) 0.0929(8) Uani 1 1 d . . . . .
H029 H 0.948659 0.552280 0.759747 0.111 Uiso 1 1 calc R U . . .
C030 C 0.8919(3) 0.6450(2) 0.8146(2) 0.1164(12) Uani 1 1 d . . . . .
H030 H 0.919349 0.708644 0.813010 0.140 Uiso 1 1 calc R U . . .
C1A C 0.8722(6) -0.1239(5) 0.6197(6) 0.061(2) Uani 0.54(3) 1 d DG . P A 1
C2A C 0.8252(7) -0.2079(6) 0.6311(6) 0.087(2) Uani 0.54(3) 1 d G . P A 1
H2A H 0.790326 -0.195903 0.658887 0.104 Uiso 0.54(3) 1 calc R U P A 1
C3A C 0.8303(9) -0.3098(5) 0.6009(7) 0.101(3) Uani 0.54(3) 1 d G . P A 1
H3A H 0.798824 -0.366045 0.608505 0.122 Uiso 0.54(3) 1 calc R U P A 1
C4A C 0.8824(8) -0.3277(7) 0.5593(7) 0.092(3) Uani 0.54(3) 1 d G . P A 1
H4A H 0.885809 -0.395940 0.539102 0.111 Uiso 0.54(3) 1 calc R U P A 1
C5A C 0.9294(6) -0.2437(12) 0.5479(7) 0.085(2) Uani 0.54(3) 1 d G . P A 1
H5A H 0.964297 -0.255694 0.520080 0.102 Uiso 0.54(3) 1 calc R U P A 1
C6A C 0.9243(6) -0.1418(9) 0.5781(7) 0.0741(18) Uani 0.54(3) 1 d G . P A 1
H6A H 0.955800 -0.085552 0.570462 0.089 Uiso 0.54(3) 1 calc R U P A 1
C1B C 0.8754(8) -0.1172(6) 0.6171(8) 0.071(3) Uani 0.46(3) 1 d DG . P A 2
C2B C 0.8442(10) -0.2151(8) 0.6301(7) 0.081(2) Uani 0.46(3) 1 d G . P A 2
H2B H 0.812308 -0.218171 0.661805 0.097 Uiso 0.46(3) 1 calc R U P A 2
C3B C 0.8607(13) -0.3084(6) 0.5956(6) 0.094(3) Uani 0.46(3) 1 d G . P A 2
H3B H 0.839789 -0.373842 0.604231 0.113 Uiso 0.46(3) 1 calc R U P A 2
C4B C 0.9083(11) -0.3037(10) 0.5482(6) 0.091(3) Uani 0.46(3) 1 d G . P A 2
H4B H 0.919353 -0.366142 0.525076 0.109 Uiso 0.46(3) 1 calc R U P A 2
C5B C 0.9395(7) -0.2059(14) 0.5352(7) 0.088(3) Uani 0.46(3) 1 d G . P A 2
H5B H 0.971435 -0.202769 0.503494 0.105 Uiso 0.46(3) 1 calc R U P A 2
C6B C 0.9231(8) -0.1126(11) 0.5697(8) 0.075(2) Uani 0.46(3) 1 d G . P A 2
H6B H 0.943956 -0.047096 0.561068 0.090 Uiso 0.46(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 95.54(7) . . ?
N001 Fe01 N006 98.63(7) . . ?
N002 Fe01 N006 94.60(8) . . ?
N001 Fe01 N005 90.74(6) . . ?
N002 Fe01 N005 98.57(7) . . ?
N006 Fe01 N005 163.02(6) . . ?
N001 Fe01 N003 164.48(6) . . ?
N002 Fe01 N003 93.82(6) . . ?
N006 Fe01 N003 92.91(5) . . ?
N005 Fe01 N003 75.62(5) . . ?
N001 Fe01 N004 92.45(6) . . ?
N002 Fe01 N004 167.93(7) . . ?
N006 Fe01 N004 75.23(6) . . ?
N005 Fe01 N004 90.34(5) . . ?
N003 Fe01 N004 80.45(5) . . ?
C020 N005 C016 117.88(14) . . ?
C020 N005 Fe01 127.15(11) . . ?
C016 N005 Fe01 114.67(10) . . ?
C028 N006 C032 117.6(2) . . ?
C028 N006 Fe01 116.19(12) . . ?
C032 N006 Fe01 126.15(19) . . ?
C015 N003 C003 118.11(14) . . ?
C015 N003 Fe01 113.65(11) . . ?
C003 N003 Fe01 127.53(10) . . ?
C027 N004 C021 119.36(15) . . ?
C027 N004 Fe01 113.88(12) . . ?
C021 N004 Fe01 125.85(10) . . ?
C002 N002 Fe01 154.25(19) . . ?
C001 N001 Fe01 158.64(15) . . ?
N003 C015 C016 119.50(15) . . ?
N005 C016 C017 122.16(15) . . ?
N005 C016 C015 115.74(14) . . ?
C017 C016 C015 122.10(15) . . ?
C004 C003 C008 119.41(15) . . ?
C004 C003 N003 121.55(14) . . ?
C008 C003 N003 119.04(14) . . ?
C026 C021 C022 119.88(15) . . ?
C026 C021 N004 119.26(14) . . ?
C022 C021 N004 120.71(14) . . ?
C023 C024 C025 118.30(16) . . ?
C023 C024 C1B 119.6(5) . . ?
C025 C024 C1B 122.0(5) . . ?
C023 C024 C1A 122.8(4) . . ?
C025 C024 C1A 118.9(4) . . ?
C008 C007 C006 121.25(15) . . ?
C013 C012 C011 119.69(19) . . ?
C009 C010 C011 121.19(19) . . ?
C023 C022 C021 120.02(16) . . ?
C007 C008 C003 120.01(16) . . ?
C026 C025 C024 121.29(15) . . ?
N002 C002 S002 179.04(19) . . ?
C003 C004 C005 120.24(15) . . ?
N005 C020 C019 122.90(16) . . ?
C004 C005 C006 121.46(16) . . ?
C010 C009 C014 117.59(17) . . ?
C010 C009 C006 121.45(16) . . ?
C014 C009 C006 120.92(17) . . ?
C016 C017 C018 119.01(17) . . ?
C007 C006 C005 117.62(15) . . ?
C007 C006 C009 121.94(15) . . ?
C005 C006 C009 120.41(15) . . ?
C019 C018 C017 118.93(17) . . ?
N001 C001 S001 178.42(17) . . ?
C012 C011 C010 120.1(2) . . ?
C021 C026 C025 119.62(15) . . ?
N006 C028 C029 123.3(2) . . ?
N006 C028 C027 115.36(16) . . ?
C029 C028 C027 121.3(2) . . ?
C013 C014 C009 121.3(2) . . ?
C012 C013 C014 120.1(2) . . ?
C022 C023 C024 120.90(16) . . ?
N004 C027 C028 119.09(18) . . ?
C018 C019 C020 119.11(17) . . ?
N006 C032 C031 121.2(3) . . ?
C030 C031 C032 120.2(3) . . ?
C030 C029 C028 118.4(3) . . ?
C029 C030 C031 119.2(3) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 117.5(5) . . ?
C6A C1A C024 122.5(5) . . ?
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 123.5(7) . . ?
C6B C1B C024 116.4(7) . . ?
C3B C2B C1B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C5B C4B C3B 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 2.0475(16) . ?
Fe01 N002 2.0515(19) . ?
Fe01 N006 2.1176(17) . ?
Fe01 N005 2.1397(13) . ?
Fe01 N003 2.1907(13) . ?
Fe01 N004 2.2043(14) . ?
S002 C002 1.603(2) . ?
S001 C001 1.6068(18) . ?
N005 C020 1.328(2) . ?
N005 C016 1.338(2) . ?
N006 C028 1.339(3) . ?
N006 C032 1.339(3) . ?
N003 C015 1.267(2) . ?
N003 C003 1.418(2) . ?
N004 C027 1.267(2) . ?
N004 C021 1.415(2) . ?
N002 C002 1.145(3) . ?
N001 C001 1.149(2) . ?
C015 C016 1.448(2) . ?
C016 C017 1.371(2) . ?
C003 C004 1.369(2) . ?
C003 C008 1.382(2) . ?
C021 C026 1.372(2) . ?
C021 C022 1.381(2) . ?
C024 C023 1.378(3) . ?
C024 C025 1.384(2) . ?
C024 C1B 1.455(6) . ?
C024 C1A 1.491(5) . ?
C007 C008 1.376(2) . ?
C007 C006 1.382(2) . ?
C012 C013 1.360(3) . ?
C012 C011 1.370(3) . ?
C010 C009 1.374(3) . ?
C010 C011 1.380(3) . ?
C022 C023 1.370(2) . ?
C025 C026 1.373(2) . ?
C004 C005 1.372(2) . ?
C020 C019 1.367(2) . ?
C005 C006 1.386(2) . ?
C009 C014 1.383(3) . ?
C009 C006 1.478(2) . ?
C017 C018 1.375(3) . ?
C018 C019 1.358(3) . ?
C028 C029 1.382(3) . ?
C028 C027 1.445(3) . ?
C014 C013 1.377(3) . ?
C032 C031 1.384(4) . ?
C031 C030 1.363(5) . ?
C029 C030 1.355(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 . ?
