#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/22/2312202.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_2312202
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                 115.7955(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2460(2)
_cell_length_b                   12.46060(10)
_cell_length_c                   17.2256(2)
_cell_measurement_reflns_used    11770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.108
_cell_measurement_theta_min      1.863
_cell_volume                     3332.84(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  0.0319
_diffrn_reflns_av_unetI/netI     0.0328
_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            25026
_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         25.078
_diffrn_reflns_theta_min         1.875
_exptl_absorpt_coefficient_mu    0.451
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0083(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   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7778
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0544P)²+0.7318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1111
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6827
_reflns_number_total             7778
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_234K.cif
_cod_data_source_block           SC2_234K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312202
_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 0.75866(2) 0.30353(2) 0.82440(2) 0.04882(9) Uani 1 1 d . . . . .
S002 S 0.54522(3) 0.34189(4) 0.92167(3) 0.06410(13) Uani 1 1 d . . . . .
S001 S 0.95186(4) 0.11629(4) 1.07047(3) 0.07115(15) Uani 1 1 d . . . . .
N005 N 0.71091(9) 0.14311(10) 0.79375(8) 0.0468(3) Uani 1 1 d . . . . .
N006 N 0.81070(11) 0.45629(12) 0.82143(10) 0.0629(4) Uani 1 1 d . . . . .
N003 N 0.66782(9) 0.31037(10) 0.68801(8) 0.0469(3) Uani 1 1 d . . . . .
N004 N 0.84807(9) 0.27484(10) 0.76642(8) 0.0470(3) Uani 1 1 d . . . . .
N002 N 0.67137(13) 0.36050(18) 0.86558(12) 0.0778(5) Uani 1 1 d . . . . .
N001 N 0.84735(11) 0.25534(13) 0.94365(10) 0.0616(4) Uani 1 1 d . . . . .
C015 C 0.63927(11) 0.21929(13) 0.65514(10) 0.0509(3) Uani 1 1 d . . . . .
H015 H 0.604296 0.212933 0.596317 0.061 Uiso 1 1 calc R U . . .
C016 C 0.66160(10) 0.12530(13) 0.70999(10) 0.0484(3) Uani 1 1 d . . . . .
C003 C 0.64813(10) 0.40012(12) 0.63201(10) 0.0475(3) Uani 1 1 d . . . . .
C021 C 0.85764(10) 0.17713(13) 0.72944(10) 0.0469(3) Uani 1 1 d . . . . .
C024 C 0.86613(11) -0.01729(14) 0.65593(11) 0.0528(4) Uani 1 1 d D . . . .
C007 C 0.60375(12) 0.58304(14) 0.60247(11) 0.0558(4) Uani 1 1 d . . . . .
H007 H 0.586075 0.646217 0.618692 0.067 Uiso 1 1 calc R U . . .
C012 C 0.56875(15) 0.85378(17) 0.36483(15) 0.0722(5) Uani 1 1 d . . . . .
H012 H 0.561503 0.913594 0.330053 0.087 Uiso 1 1 calc R U . . .
C010 C 0.55978(12) 0.66495(16) 0.38065(12) 0.0584(4) Uani 1 1 d . . . . .
H010 H 0.545343 0.597356 0.355538 0.070 Uiso 1 1 calc R U . . .
C022 C 0.83938(12) 0.17172(14) 0.64316(11) 0.0544(4) Uani 1 1 d . . . . .
H022 H 0.823895 0.233433 0.609442 0.065 Uiso 1 1 calc R U . . .
C008 C 0.62346(12) 0.49540(14) 0.65600(11) 0.0537(4) Uani 1 1 d . . . . .
H008 H 0.620228 0.500092 0.708391 0.064 Uiso 1 1 calc R U . . .
C025 C 0.88354(11) -0.01047(14) 0.74209(11) 0.0526(4) Uani 1 1 d . . . . .
H025 H 0.898108 -0.072270 0.775708 0.063 Uiso 1 1 calc R U . . .
C002 C 0.61889(13) 0.35203(14) 0.88916(11) 0.0561(4) Uani 1 1 d . . . . .
C004 C 0.65370(12) 0.39498(13) 0.55516(11) 0.0541(4) Uani 1 1 d . . . . .
H004 H 0.670322 0.331327 0.538533 0.065 Uiso 1 1 calc R U . . .
C020 C 0.73144(11) 0.05971(14) 0.84703(11) 0.0540(4) Uani 1 1 d . . . . .
H020 H 0.764999 0.071443 0.905561 0.065 Uiso 1 1 calc R U . . .
C005 C 0.63485(12) 0.48333(14) 0.50266(11) 0.0555(4) Uani 1 1 d . . . . .
H005 H 0.639110 0.478616 0.450778 0.067 Uiso 1 1 calc R U . . .
C009 C 0.59298(11) 0.67457(13) 0.46896(12) 0.0528(4) Uani 1 1 d . . . . .
C017 C 0.63334(13) 0.02469(15) 0.67809(12) 0.0620(4) Uani 1 1 d . . . . .
H017 H 0.599260 0.014428 0.619469 0.074 Uiso 1 1 calc R U . . .
C006 C 0.60962(11) 0.57941(13) 0.52503(11) 0.0506(3) Uani 1 1 d . . . . .
C018 C 0.65611(14) -0.06069(15) 0.73398(14) 0.0683(5) Uani 1 1 d . . . . .
H018 H 0.638170 -0.129794 0.713725 0.082 Uiso 1 1 calc R U . . .
C001 C 0.89124(12) 0.19857(13) 0.99721(11) 0.0523(4) Uani 1 1 d . . . . .
C011 C 0.54754(13) 0.75390(17) 0.32874(14) 0.0666(5) Uani 1 1 d . . . . .
H011 H 0.524882 0.745873 0.269225 0.080 Uiso 1 1 calc R U . . .
C026 C 0.87972(10) 0.08591(13) 0.77889(10) 0.0493(3) Uani 1 1 d . . . . .
H026 H 0.892034 0.089302 0.837037 0.059 Uiso 1 1 calc R U . . .
C028 C 0.86722(13) 0.46023(15) 0.78718(12) 0.0626(4) Uani 1 1 d . . . . .
C014 C 0.61270(15) 0.77658(15) 0.50359(14) 0.0672(5) Uani 1 1 d . . . . .
H014 H 0.634628 0.785550 0.562967 0.081 Uiso 1 1 calc R U . . .
C013 C 0.60042(17) 0.86526(16) 0.45168(16) 0.0777(6) Uani 1 1 d . . . . .
H013 H 0.613893 0.933246 0.476221 0.093 Uiso 1 1 calc R U . . .
C023 C 0.84413(12) 0.07510(15) 0.60723(11) 0.0586(4) Uani 1 1 d . . . . .
H023 H 0.832321 0.071981 0.549207 0.070 Uiso 1 1 calc R U . . .
C027 C 0.88264(12) 0.35938(14) 0.75495(12) 0.0573(4) Uani 1 1 d . . . . .
H027 H 0.917424 0.356514 0.726205 0.069 Uiso 1 1 calc R U . . .
C019 C 0.70530(13) -0.04270(15) 0.81944(13) 0.0618(4) Uani 1 1 d . . . . .
H019 H 0.720946 -0.099233 0.858564 0.074 Uiso 1 1 calc R U . . .
C032 C 0.79353(19) 0.54770(18) 0.85152(14) 0.0869(8) Uani 1 1 d . . . . .
H032 H 0.753947 0.547237 0.874794 0.104 Uiso 1 1 calc R U . . .
C031 C 0.8335(3) 0.6430(2) 0.8487(2) 0.1133(12) Uani 1 1 d . . . . .
H031 H 0.820409 0.705746 0.869819 0.136 Uiso 1 1 calc R U . . .
C029 C 0.90945(19) 0.55291(18) 0.78369(18) 0.0917(8) Uani 1 1 d . . . . .
H029 H 0.948970 0.552240 0.760332 0.110 Uiso 1 1 calc R U . . .
C030 C 0.8920(3) 0.6451(2) 0.8151(2) 0.1158(12) Uani 1 1 d . . . . .
H030 H 0.919543 0.708733 0.813748 0.139 Uiso 1 1 calc R U . . .
C1A C 0.8725(6) -0.1244(5) 0.6202(6) 0.060(2) Uani 0.55(3) 1 d DG . P A 1
C2A C 0.8260(7) -0.2087(6) 0.6321(6) 0.087(2) Uani 0.55(3) 1 d G . P A 1
H2A H 0.791571 -0.196934 0.660529 0.104 Uiso 0.55(3) 1 calc R U P A 1
C3A C 0.8309(9) -0.3105(5) 0.6017(7) 0.101(3) Uani 0.55(3) 1 d G . P A 1
H3A H 0.799806 -0.366917 0.609667 0.121 Uiso 0.55(3) 1 calc R U P A 1
C4A C 0.8823(8) -0.3281(8) 0.5593(7) 0.091(3) Uani 0.55(3) 1 d G . P A 1
H4A H 0.885626 -0.396197 0.538862 0.109 Uiso 0.55(3) 1 calc R U P A 1
C5A C 0.9288(6) -0.2438(12) 0.5473(7) 0.085(2) Uani 0.55(3) 1 d G . P A 1
H5A H 0.963213 -0.255494 0.518918 0.102 Uiso 0.55(3) 1 calc R U P A 1
C6A C 0.9239(6) -0.1419(9) 0.5778(6) 0.0717(17) Uani 0.55(3) 1 d G . P A 1
H6A H 0.954980 -0.085509 0.569779 0.086 Uiso 0.55(3) 1 calc R U P A 1
C1B C 0.8749(8) -0.1169(6) 0.6165(8) 0.069(3) Uani 0.45(3) 1 d DG . P A 2
C2B C 0.8433(10) -0.2147(8) 0.6291(7) 0.079(2) Uani 0.45(3) 1 d G . P A 2
H2B H 0.810933 -0.217699 0.660404 0.095 Uiso 0.45(3) 1 calc R U P A 2
C3B C 0.8601(13) -0.3081(6) 0.5950(6) 0.092(3) Uani 0.45(3) 1 d G . P A 2
H3B H 0.838962 -0.373583 0.603440 0.110 Uiso 0.45(3) 1 calc R U P A 2
C4B C 0.9085(11) -0.3037(10) 0.5482(6) 0.088(3) Uani 0.45(3) 1 d G . P A 2
H4B H 0.919690 -0.366227 0.525404 0.106 Uiso 0.45(3) 1 calc R U P A 2
C5B C 0.9400(7) -0.2059(14) 0.5356(7) 0.086(3) Uani 0.45(3) 1 d G . P A 2
H5B H 0.972388 -0.202985 0.504333 0.103 Uiso 0.45(3) 1 calc R U P A 2
C6B C 0.9232(8) -0.1125(11) 0.5697(8) 0.075(2) Uani 0.45(3) 1 d G . P A 2
H6B H 0.944360 -0.047098 0.561298 0.090 Uiso 0.45(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 95.45(7) . . ?
N001 Fe01 N006 98.56(6) . . ?
N002 Fe01 N006 94.59(8) . . ?
N001 Fe01 N005 90.74(6) . . ?
N002 Fe01 N005 98.47(7) . . ?
N006 Fe01 N005 163.18(6) . . ?
N001 Fe01 N003 164.51(6) . . ?
N002 Fe01 N003 93.88(6) . . ?
N006 Fe01 N003 92.99(5) . . ?
N005 Fe01 N003 75.65(5) . . ?
N001 Fe01 N004 92.45(6) . . ?
N002 Fe01 N004 168.04(7) . . ?
N006 Fe01 N004 75.32(6) . . ?
N005 Fe01 N004 90.38(5) . . ?
N003 Fe01 N004 80.48(5) . . ?
C020 N005 C016 117.97(14) . . ?
C020 N005 Fe01 127.04(11) . . ?
C016 N005 Fe01 114.68(10) . . ?
C032 N006 C028 117.7(2) . . ?
C032 N006 Fe01 126.13(19) . . ?
C028 N006 Fe01 116.15(12) . . ?
C015 N003 C003 118.07(14) . . ?
C015 N003 Fe01 113.73(11) . . ?
C003 N003 Fe01 127.53(10) . . ?
C027 N004 C021 119.30(15) . . ?
C027 N004 Fe01 113.94(12) . . ?
C021 N004 Fe01 125.83(10) . . ?
C002 N002 Fe01 154.45(19) . . ?
C001 N001 Fe01 158.69(15) . . ?
N003 C015 C016 119.42(14) . . ?
N005 C016 C017 122.21(15) . . ?
N005 C016 C015 115.71(14) . . ?
C017 C016 C015 122.08(15) . . ?
C004 C003 C008 119.25(15) . . ?
C004 C003 N003 121.58(14) . . ?
C008 C003 N003 119.16(14) . . ?
C026 C021 C022 120.00(15) . . ?
C026 C021 N004 119.23(14) . . ?
C022 C021 N004 120.63(14) . . ?
C023 C024 C025 118.42(16) . . ?
C023 C024 C1B 119.1(5) . . ?
C025 C024 C1B 122.4(5) . . ?
C023 C024 C1A 123.1(4) . . ?
C025 C024 C1A 118.5(4) . . ?
C008 C007 C006 121.43(15) . . ?
C013 C012 C011 119.75(19) . . ?
C009 C010 C011 121.20(19) . . ?
C023 C022 C021 119.86(16) . . ?
C007 C008 C003 120.02(16) . . ?
C026 C025 C024 121.18(15) . . ?
N002 C002 S002 179.21(19) . . ?
C003 C004 C005 120.24(15) . . ?
N005 C020 C019 122.77(16) . . ?
C004 C005 C006 121.59(16) . . ?
C010 C009 C014 117.55(17) . . ?
C010 C009 C006 121.43(16) . . ?
C014 C009 C006 120.99(17) . . ?
C016 C017 C018 118.98(17) . . ?
C007 C006 C005 117.44(15) . . ?
C007 C006 C009 122.02(15) . . ?
C005 C006 C009 120.50(15) . . ?
C019 C018 C017 118.99(17) . . ?
N001 C001 S001 178.44(17) . . ?
C012 C011 C010 120.0(2) . . ?
C021 C026 C025 119.63(15) . . ?
N006 C028 C029 123.2(2) . . ?
N006 C028 C027 115.31(16) . . ?
C029 C028 C027 121.5(2) . . ?
C013 C014 C009 121.2(2) . . ?
C012 C013 C014 120.3(2) . . ?
C022 C023 C024 120.90(16) . . ?
N004 C027 C028 119.04(18) . . ?
C018 C019 C020 119.07(17) . . ?
N006 C032 C031 121.3(3) . . ?
C030 C031 C032 120.1(3) . . ?
C030 C029 C028 118.5(3) . . ?
C029 C030 C031 119.1(3) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 117.6(5) . . ?
C6A C1A C024 122.3(5) . . ?
C1A C2A C3A 120.0 . . ?
C4A C3A C2A 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 123.2(7) . . ?
C6B C1B C024 116.6(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 N001 2.0458(16) . ?
Fe01 N002 2.0501(19) . ?
Fe01 N006 2.1145(17) . ?
Fe01 N005 2.1387(13) . ?
Fe01 N003 2.1859(13) . ?
Fe01 N004 2.2007(14) . ?
S002 C002 1.601(2) . ?
S001 C001 1.6089(18) . ?
N005 C020 1.329(2) . ?
N005 C016 1.337(2) . ?
N006 C032 1.337(3) . ?
N006 C028 1.342(3) . ?
N003 C015 1.268(2) . ?
N003 C003 1.418(2) . ?
N004 C027 1.268(2) . ?
N004 C021 1.417(2) . ?
N002 C002 1.147(3) . ?
N001 C001 1.147(2) . ?
C015 C016 1.448(2) . ?
C016 C017 1.370(2) . ?
C003 C004 1.370(2) . ?
C003 C008 1.384(2) . ?
C021 C026 1.371(2) . ?
C021 C022 1.380(2) . ?
C024 C023 1.377(2) . ?
C024 C025 1.383(2) . ?
C024 C1B 1.454(6) . ?
C024 C1A 1.493(5) . ?
C007 C008 1.373(2) . ?
C007 C006 1.382(2) . ?
C012 C013 1.358(3) . ?
C012 C011 1.368(3) . ?
C010 C009 1.378(3) . ?
C010 C011 1.381(3) . ?
C022 C023 1.372(2) . ?
C025 C026 1.373(2) . ?
C004 C005 1.371(2) . ?
C020 C019 1.368(2) . ?
C005 C006 1.384(2) . ?
C009 C014 1.382(3) . ?
C009 C006 1.477(2) . ?
C017 C018 1.373(3) . ?
C018 C019 1.360(3) . ?
C028 C029 1.381(3) . ?
C028 C027 1.444(3) . ?
C014 C013 1.379(3) . ?
C032 C031 1.384(5) . ?
C031 C030 1.365(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 . ?
