#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/22/2312203.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_2312203
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                 115.7947(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2298(2)
_cell_length_b                   12.44600(10)
_cell_length_c                   17.1989(2)
_cell_measurement_reflns_used    12355
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.941
_cell_measurement_theta_min      1.866
_cell_volume                     3320.68(7)
_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 0.940
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.63582
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.971
_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            24938
_diffrn_reflns_point_group_measured_fraction_full 0.971
_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         1.877
_exptl_absorpt_coefficient_mu    0.453
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0079(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   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7750
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0391
_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)+(0.0530P)²+0.8463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1138
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6816
_reflns_number_total             7750
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_222K.cif
_cod_data_source_block           SC2_222K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_cell_volume        3320.67(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312203
_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 0.75835(2) 0.30267(2) 0.82336(2) 0.04790(9) Uani 1 1 d . . . . .
S002 S 0.54534(3) 0.34105(4) 0.92126(3) 0.06075(14) Uani 1 1 d . . . . .
S001 S 0.95142(4) 0.11792(4) 1.07086(4) 0.06834(15) Uani 1 1 d . . . . .
N005 N 0.71122(9) 0.14300(11) 0.79379(8) 0.0443(3) Uani 1 1 d . . . . .
N006 N 0.80982(12) 0.45484(13) 0.82136(10) 0.0627(4) Uani 1 1 d . . . . .
N003 N 0.66789(9) 0.30992(11) 0.68819(9) 0.0449(3) Uani 1 1 d . . . . .
N004 N 0.84756(9) 0.27387(11) 0.76650(8) 0.0455(3) Uani 1 1 d . . . . .
N002 N 0.67130(14) 0.3582(2) 0.86465(13) 0.0798(6) Uani 1 1 d . . . . .
N001 N 0.84662(11) 0.25556(14) 0.94268(10) 0.0600(4) Uani 1 1 d . . . . .
C015 C 0.63897(11) 0.21883(14) 0.65494(11) 0.0483(4) Uani 1 1 d . . . . .
H015 H 0.603851 0.212613 0.596038 0.058 Uiso 1 1 calc R U . . .
C016 C 0.66136(11) 0.12486(13) 0.70989(11) 0.0463(3) Uani 1 1 d . . . . .
C003 C 0.64818(10) 0.40001(13) 0.63235(10) 0.0456(3) Uani 1 1 d . . . . .
C021 C 0.85742(10) 0.17599(13) 0.72971(11) 0.0451(3) Uani 1 1 d . . . . .
C024 C 0.86595(11) -0.01882(14) 0.65615(11) 0.0508(4) Uani 1 1 d D . . . .
C007 C 0.60364(12) 0.58313(14) 0.60297(12) 0.0529(4) Uani 1 1 d . . . . .
H007 H 0.585843 0.646259 0.619275 0.064 Uiso 1 1 calc R U . . .
C012 C 0.56888(15) 0.85481(17) 0.36551(15) 0.0685(5) Uani 1 1 d . . . . .
H012 H 0.561489 0.914840 0.330792 0.082 Uiso 1 1 calc R U . . .
C010 C 0.55983(12) 0.66563(16) 0.38076(12) 0.0556(4) Uani 1 1 d . . . . .
H010 H 0.545438 0.598019 0.355472 0.067 Uiso 1 1 calc R U . . .
C022 C 0.83905(12) 0.17042(15) 0.64318(11) 0.0526(4) Uani 1 1 d . . . . .
H022 H 0.823380 0.232137 0.609332 0.063 Uiso 1 1 calc R U . . .
C008 C 0.62327(12) 0.49502(14) 0.65638(11) 0.0514(4) Uani 1 1 d . . . . .
H008 H 0.619783 0.499410 0.708751 0.062 Uiso 1 1 calc R U . . .
C025 C 0.88350(11) -0.01163(14) 0.74266(11) 0.0505(4) Uani 1 1 d . . . . .
H025 H 0.898170 -0.073428 0.776431 0.061 Uiso 1 1 calc R U . . .
C002 C 0.61905(13) 0.35027(16) 0.88834(11) 0.0553(4) Uani 1 1 d . . . . .
C004 C 0.65413(12) 0.39489(14) 0.55539(11) 0.0512(4) Uani 1 1 d . . . . .
H004 H 0.671111 0.331348 0.538817 0.061 Uiso 1 1 calc R U . . .
C020 C 0.73186(12) 0.05976(14) 0.84746(11) 0.0511(4) Uani 1 1 d . . . . .
H020 H 0.765486 0.071744 0.906039 0.061 Uiso 1 1 calc R U . . .
C005 C 0.63499(12) 0.48359(14) 0.50293(12) 0.0528(4) Uani 1 1 d . . . . .
H005 H 0.639036 0.479004 0.450840 0.063 Uiso 1 1 calc R U . . .
C009 C 0.59287(11) 0.67509(14) 0.46919(12) 0.0503(4) Uani 1 1 d . . . . .
C017 C 0.63290(13) 0.02387(15) 0.67840(12) 0.0590(4) Uani 1 1 d . . . . .
H017 H 0.598516 0.013284 0.619788 0.071 Uiso 1 1 calc R U . . .
C006 C 0.60982(11) 0.57975(13) 0.52549(11) 0.0484(4) Uani 1 1 d . . . . .
C018 C 0.65596(14) -0.06148(15) 0.73479(14) 0.0642(5) Uani 1 1 d . . . . .
H018 H 0.637832 -0.130737 0.714874 0.077 Uiso 1 1 calc R U . . .
C001 C 0.89069(12) 0.19960(14) 0.99677(11) 0.0507(4) Uani 1 1 d . . . . .
C011 C 0.54774(13) 0.75475(18) 0.32908(14) 0.0631(5) Uani 1 1 d . . . . .
H011 H 0.525213 0.746925 0.269475 0.076 Uiso 1 1 calc R U . . .
C026 C 0.87967(11) 0.08461(13) 0.77939(11) 0.0473(3) Uani 1 1 d . . . . .
H026 H 0.892066 0.088078 0.837638 0.057 Uiso 1 1 calc R U . . .
C028 C 0.86700(14) 0.45924(15) 0.78787(13) 0.0611(5) Uani 1 1 d . . . . .
C014 C 0.61277(15) 0.77727(15) 0.50436(14) 0.0631(5) Uani 1 1 d . . . . .
H014 H 0.634614 0.786040 0.563833 0.076 Uiso 1 1 calc R U . . .
C013 C 0.60069(17) 0.86602(16) 0.45253(16) 0.0718(6) Uani 1 1 d . . . . .
H013 H 0.614376 0.934003 0.477237 0.086 Uiso 1 1 calc R U . . .
C023 C 0.84394(13) 0.07387(16) 0.60732(11) 0.0559(4) Uani 1 1 d . . . . .
H023 H 0.832271 0.070766 0.549238 0.067 Uiso 1 1 calc R U . . .
C027 C 0.88285(12) 0.35837(15) 0.75571(12) 0.0551(4) Uani 1 1 d . . . . .
H027 H 0.918290 0.355470 0.727598 0.066 Uiso 1 1 calc R U . . .
C019 C 0.70566(13) -0.04290(15) 0.82004(13) 0.0581(4) Uani 1 1 d . . . . .
H019 H 0.721723 -0.099340 0.859387 0.070 Uiso 1 1 calc R U . . .
C032 C 0.7925(2) 0.5463(2) 0.85165(15) 0.0887(8) Uani 1 1 d . . . . .
H032 H 0.752836 0.545660 0.874914 0.106 Uiso 1 1 calc R U . . .
C031 C 0.8324(3) 0.6420(2) 0.8490(2) 0.1161(14) Uani 1 1 d . . . . .
H031 H 0.818778 0.704825 0.869682 0.139 Uiso 1 1 calc R U . . .
C029 C 0.9092(2) 0.55218(19) 0.78474(19) 0.0905(8) Uani 1 1 d . . . . .
H029 H 0.948956 0.551863 0.761558 0.109 Uiso 1 1 calc R U . . .
C030 C 0.8914(3) 0.6442(2) 0.8164(3) 0.1172(13) Uani 1 1 d . . . . .
H030 H 0.919207 0.707972 0.815668 0.141 Uiso 1 1 calc R U . . .
C1A C 0.8706(7) -0.1246(5) 0.6178(7) 0.058(2) Uani 0.56(3) 1 d DG . P A 1
C2A C 0.8251(8) -0.2096(6) 0.6306(7) 0.0784(19) Uani 0.56(3) 1 d G . P A 1
H2A H 0.790218 -0.197964 0.658547 0.094 Uiso 0.56(3) 1 calc R U P A 1
C3A C 0.8317(9) -0.3119(5) 0.6016(7) 0.096(2) Uani 0.56(3) 1 d G . P A 1
H3A H 0.801201 -0.368711 0.610135 0.115 Uiso 0.56(3) 1 calc R U P A 1
C4A C 0.8838(8) -0.3292(7) 0.5597(7) 0.085(3) Uani 0.56(3) 1 d G . P A 1
H4A H 0.888172 -0.397682 0.540333 0.102 Uiso 0.56(3) 1 calc R U P A 1
C5A C 0.9293(6) -0.2443(11) 0.5469(6) 0.080(2) Uani 0.56(3) 1 d G . P A 1
H5A H 0.964161 -0.255906 0.518943 0.097 Uiso 0.56(3) 1 calc R U P A 1
C6A C 0.9227(7) -0.1420(9) 0.5759(7) 0.0689(17) Uani 0.56(3) 1 d G . P A 1
H6A H 0.953180 -0.085158 0.567355 0.083 Uiso 0.56(3) 1 calc R U P A 1
C1B C 0.8772(10) -0.1195(7) 0.6201(10) 0.066(3) Uani 0.44(3) 1 d DG . P A 2
C2B C 0.8455(11) -0.2177(9) 0.6321(8) 0.077(2) Uani 0.44(3) 1 d G . P A 2
H2B H 0.814024 -0.221319 0.664360 0.092 Uiso 0.44(3) 1 calc R U P A 2
C3B C 0.8607(13) -0.3105(7) 0.5959(7) 0.087(3) Uani 0.44(3) 1 d G . P A 2
H3B H 0.839535 -0.376136 0.603962 0.105 Uiso 0.44(3) 1 calc R U P A 2
C4B C 0.9077(11) -0.3051(11) 0.5477(6) 0.085(3) Uani 0.44(3) 1 d G . P A 2
H4B H 0.917947 -0.367120 0.523466 0.102 Uiso 0.44(3) 1 calc R U P A 2
C5B C 0.9394(8) -0.2069(15) 0.5356(8) 0.081(3) Uani 0.44(3) 1 d G . P A 2
H5B H 0.970849 -0.203286 0.503367 0.097 Uiso 0.44(3) 1 calc R U P A 2
C6B C 0.9241(9) -0.1141(11) 0.5718(10) 0.075(2) Uani 0.44(3) 1 d G . P A 2
H6B H 0.945339 -0.048468 0.563764 0.090 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
N001 Fe01 N002 94.97(7) . . ?
N001 Fe01 N006 98.09(7) . . ?
N002 Fe01 N006 94.58(9) . . ?
N001 Fe01 N005 90.69(6) . . ?
N002 Fe01 N005 97.94(8) . . ?
N006 Fe01 N005 164.03(6) . . ?
N001 Fe01 N003 165.10(6) . . ?
N002 Fe01 N003 93.72(7) . . ?
N006 Fe01 N003 93.25(6) . . ?
N005 Fe01 N003 76.13(5) . . ?
N001 Fe01 N004 92.38(6) . . ?
N002 Fe01 N004 168.69(7) . . ?
N006 Fe01 N004 75.85(6) . . ?
N005 Fe01 N004 90.55(5) . . ?
N003 Fe01 N004 81.02(5) . . ?
C020 N005 C016 118.00(14) . . ?
C020 N005 Fe01 127.19(11) . . ?
C016 N005 Fe01 114.53(11) . . ?
C032 N006 C028 117.5(2) . . ?
C032 N006 Fe01 126.4(2) . . ?
C028 N006 Fe01 116.01(13) . . ?
C015 N003 C003 118.00(14) . . ?
C015 N003 Fe01 113.85(11) . . ?
C003 N003 Fe01 127.47(10) . . ?
C027 N004 C021 119.30(16) . . ?
C027 N004 Fe01 113.93(12) . . ?
C021 N004 Fe01 125.92(11) . . ?
C002 N002 Fe01 155.2(2) . . ?
C001 N001 Fe01 158.96(16) . . ?
N003 C015 C016 119.12(15) . . ?
N005 C016 C017 122.10(16) . . ?
N005 C016 C015 115.56(14) . . ?
C017 C016 C015 122.34(16) . . ?
C004 C003 C008 119.44(15) . . ?
C004 C003 N003 121.33(15) . . ?
C008 C003 N003 119.23(15) . . ?
C026 C021 C022 119.98(16) . . ?
C026 C021 N004 119.31(15) . . ?
C022 C021 N004 120.55(15) . . ?
C023 C024 C025 118.25(16) . . ?
C023 C024 C1B 121.0(6) . . ?
C025 C024 C1B 120.6(6) . . ?
C023 C024 C1A 121.5(5) . . ?
C025 C024 C1A 120.3(5) . . ?
C008 C007 C006 121.32(16) . . ?
C013 C012 C011 119.77(19) . . ?
C009 C010 C011 121.11(19) . . ?
C023 C022 C021 119.91(16) . . ?
C007 C008 C003 120.07(16) . . ?
C026 C025 C024 121.32(16) . . ?
N002 C002 S002 179.1(2) . . ?
C005 C004 C003 119.96(16) . . ?
N005 C020 C019 122.68(16) . . ?
C004 C005 C006 121.73(16) . . ?
C010 C009 C014 117.72(17) . . ?
C010 C009 C006 121.58(16) . . ?
C014 C009 C006 120.66(17) . . ?
C016 C017 C018 119.03(17) . . ?
C007 C006 C005 117.46(16) . . ?
C007 C006 C009 122.06(15) . . ?
C005 C006 C009 120.46(16) . . ?
C019 C018 C017 118.88(17) . . ?
N001 C001 S001 178.27(18) . . ?
C012 C011 C010 120.0(2) . . ?
C025 C026 C021 119.60(16) . . ?
N006 C028 C029 123.3(2) . . ?
N006 C028 C027 115.18(17) . . ?
C029 C028 C027 121.5(2) . . ?
C013 C014 C009 121.0(2) . . ?
C012 C013 C014 120.4(2) . . ?
C022 C023 C024 120.93(16) . . ?
N004 C027 C028 118.81(18) . . ?
C018 C019 C020 119.30(17) . . ?
N006 C032 C031 121.4(3) . . ?
C030 C031 C032 120.1(3) . . ?
C030 C029 C028 118.4(3) . . ?
C031 C030 C029 119.3(3) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 117.3(6) . . ?
C6A C1A C024 122.5(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 124.2(8) . . ?
C6B C1B C024 115.8(8) . . ?
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 2.0376(16) . ?
Fe01 N002 2.039(2) . ?
Fe01 N006 2.0979(19) . ?
Fe01 N005 2.1231(14) . ?
Fe01 N003 2.1653(14) . ?
Fe01 N004 2.1808(15) . ?
S002 C002 1.604(2) . ?
S001 C001 1.6098(19) . ?
N005 C020 1.329(2) . ?
N005 C016 1.339(2) . ?
N006 C032 1.339(3) . ?
N006 C028 1.341(3) . ?
N003 C015 1.270(2) . ?
N003 C003 1.418(2) . ?
N004 C027 1.268(2) . ?
N004 C021 1.417(2) . ?
N002 C002 1.143(3) . ?
N001 C001 1.146(2) . ?
C015 C016 1.447(2) . ?
C016 C017 1.372(2) . ?
C003 C004 1.373(2) . ?
C003 C008 1.381(2) . ?
C021 C026 1.373(2) . ?
C021 C022 1.382(2) . ?
C024 C023 1.379(3) . ?
C024 C025 1.386(2) . ?
C024 C1B 1.449(7) . ?
C024 C1A 1.491(5) . ?
C007 C008 1.375(2) . ?
C007 C006 1.383(3) . ?
C012 C013 1.359(3) . ?
C012 C011 1.370(3) . ?
C010 C009 1.378(3) . ?
C010 C011 1.379(3) . ?
C022 C023 1.370(3) . ?
C025 C026 1.369(2) . ?
C004 C005 1.372(2) . ?
C020 C019 1.369(3) . ?
C005 C006 1.385(2) . ?
C009 C014 1.386(3) . ?
C009 C006 1.478(2) . ?
C017 C018 1.375(3) . ?
C018 C019 1.358(3) . ?
C028 C029 1.380(3) . ?
C028 C027 1.445(3) . ?
C014 C013 1.377(3) . ?
C032 C031 1.385(5) . ?
C031 C030 1.359(6) . ?
C029 C030 1.360(5) . ?
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 . ?
