#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/22/2312217.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_2312217
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                 115.7970(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2362(2)
_cell_length_b                   12.45450(10)
_cell_length_c                   17.2151(2)
_cell_measurement_reflns_used    12199
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.45
_cell_measurement_theta_min      1.872
_cell_volume                     3327.24(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  0.0304
_diffrn_reflns_av_unetI/netI     0.0314
_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            24987
_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         25.078
_diffrn_reflns_theta_min         1.876
_exptl_absorpt_coefficient_mu    0.452
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0081(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   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7764
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0386
_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)+(0.0555P)²+0.7949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1123
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6833
_reflns_number_total             7764
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_228K.cif
_cod_data_source_block           SC2_228K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312217
_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 0.75854(2) 0.30323(2) 0.82398(2) 0.04816(9) Uani 1 1 d . . . . .
S002 S 0.54527(3) 0.34154(4) 0.92150(3) 0.06231(13) Uani 1 1 d . . . . .
S001 S 0.95169(4) 0.11692(4) 1.07059(4) 0.06952(15) Uani 1 1 d . . . . .
N005 N 0.71103(9) 0.14315(10) 0.79381(8) 0.0453(3) Uani 1 1 d . . . . .
N006 N 0.81040(11) 0.45570(13) 0.82142(10) 0.0623(4) Uani 1 1 d . . . . .
N003 N 0.66771(9) 0.31032(10) 0.68800(9) 0.0455(3) Uani 1 1 d . . . . .
N004 N 0.84789(9) 0.27447(11) 0.76646(8) 0.0463(3) Uani 1 1 d . . . . .
N002 N 0.67123(13) 0.35978(19) 0.86516(12) 0.0779(5) Uani 1 1 d . . . . .
N001 N 0.84709(11) 0.25558(13) 0.94323(10) 0.0604(4) Uani 1 1 d . . . . .
C015 C 0.63912(11) 0.21906(13) 0.65504(10) 0.0490(3) Uani 1 1 d . . . . .
H015 H 0.604126 0.212643 0.596188 0.059 Uiso 1 1 calc R U . . .
C016 C 0.66154(10) 0.12522(13) 0.70998(10) 0.0468(3) Uani 1 1 d . . . . .
C003 C 0.64818(10) 0.40011(13) 0.63214(10) 0.0465(3) Uani 1 1 d . . . . .
C021 C 0.85751(10) 0.17677(13) 0.72954(10) 0.0458(3) Uani 1 1 d . . . . .
C024 C 0.86597(11) -0.01793(14) 0.65594(11) 0.0515(4) Uani 1 1 d D . . . .
C007 C 0.60375(12) 0.58316(14) 0.60265(12) 0.0544(4) Uani 1 1 d . . . . .
H007 H 0.586149 0.646379 0.618958 0.065 Uiso 1 1 calc R U . . .
C012 C 0.56880(15) 0.85438(17) 0.36509(15) 0.0703(5) Uani 1 1 d . . . . .
H012 H 0.561385 0.914306 0.330335 0.084 Uiso 1 1 calc R U . . .
C010 C 0.55988(12) 0.66535(16) 0.38066(12) 0.0571(4) Uani 1 1 d . . . . .
H010 H 0.545532 0.597750 0.355454 0.069 Uiso 1 1 calc R U . . .
C022 C 0.83926(12) 0.17106(14) 0.64309(11) 0.0530(4) Uani 1 1 d . . . . .
H022 H 0.823728 0.232737 0.609276 0.064 Uiso 1 1 calc R U . . .
C008 C 0.62335(12) 0.49517(14) 0.65618(11) 0.0524(4) Uani 1 1 d . . . . .
H008 H 0.619907 0.499667 0.708516 0.063 Uiso 1 1 calc R U . . .
C025 C 0.88349(11) -0.01099(14) 0.74242(11) 0.0515(4) Uani 1 1 d . . . . .
H025 H 0.898071 -0.072777 0.776119 0.062 Uiso 1 1 calc R U . . .
C002 C 0.61892(13) 0.35140(15) 0.88872(11) 0.0555(4) Uani 1 1 d . . . . .
C004 C 0.65387(12) 0.39484(14) 0.55524(11) 0.0524(4) Uani 1 1 d . . . . .
H004 H 0.670621 0.331194 0.538674 0.063 Uiso 1 1 calc R U . . .
C020 C 0.73157(12) 0.05977(14) 0.84715(11) 0.0526(4) Uani 1 1 d . . . . .
H020 H 0.765146 0.071596 0.905705 0.063 Uiso 1 1 calc R U . . .
C005 C 0.63489(12) 0.48329(14) 0.50270(12) 0.0541(4) Uani 1 1 d . . . . .
H005 H 0.639051 0.478585 0.450733 0.065 Uiso 1 1 calc R U . . .
C009 C 0.59304(11) 0.67481(13) 0.46923(12) 0.0514(4) Uani 1 1 d . . . . .
C017 C 0.63313(13) 0.02433(15) 0.67808(12) 0.0604(4) Uani 1 1 d . . . . .
H017 H 0.598974 0.013927 0.619456 0.073 Uiso 1 1 calc R U . . .
C006 C 0.60965(11) 0.57956(13) 0.52516(11) 0.0495(3) Uani 1 1 d . . . . .
C018 C 0.65602(14) -0.06087(15) 0.73423(14) 0.0662(5) Uani 1 1 d . . . . .
H018 H 0.637947 -0.130028 0.714104 0.079 Uiso 1 1 calc R U . . .
C001 C 0.89118(12) 0.19900(13) 0.99708(11) 0.0513(4) Uani 1 1 d . . . . .
C011 C 0.54763(14) 0.75419(18) 0.32891(14) 0.0652(5) Uani 1 1 d . . . . .
H011 H 0.524987 0.746193 0.269359 0.078 Uiso 1 1 calc R U . . .
C026 C 0.87967(10) 0.08546(13) 0.77909(10) 0.0482(3) Uani 1 1 d . . . . .
H026 H 0.892049 0.088952 0.837280 0.058 Uiso 1 1 calc R U . . .
C028 C 0.86714(13) 0.45980(15) 0.78756(13) 0.0616(5) Uani 1 1 d . . . . .
C014 C 0.61259(14) 0.77691(15) 0.50384(14) 0.0645(5) Uani 1 1 d . . . . .
H014 H 0.634208 0.785877 0.563226 0.077 Uiso 1 1 calc R U . . .
C013 C 0.60070(17) 0.86558(16) 0.45213(16) 0.0741(6) Uani 1 1 d . . . . .
H013 H 0.614544 0.933488 0.476840 0.089 Uiso 1 1 calc R U . . .
C023 C 0.84405(12) 0.07468(15) 0.60729(11) 0.0570(4) Uani 1 1 d . . . . .
H023 H 0.832348 0.071620 0.549249 0.068 Uiso 1 1 calc R U . . .
C027 C 0.88272(12) 0.35914(15) 0.75530(12) 0.0561(4) Uani 1 1 d . . . . .
H027 H 0.917737 0.356370 0.726761 0.067 Uiso 1 1 calc R U . . .
C019 C 0.70546(13) -0.04281(15) 0.81966(13) 0.0596(4) Uani 1 1 d . . . . .
H019 H 0.721309 -0.099344 0.858837 0.072 Uiso 1 1 calc R U . . .
C032 C 0.7933(2) 0.54723(19) 0.85157(15) 0.0868(8) Uani 1 1 d . . . . .
H032 H 0.753774 0.546769 0.874933 0.104 Uiso 1 1 calc R U . . .
C031 C 0.8333(3) 0.6428(2) 0.8487(2) 0.1136(13) Uani 1 1 d . . . . .
H031 H 0.819979 0.705700 0.869485 0.136 Uiso 1 1 calc R U . . .
C029 C 0.90938(19) 0.55259(19) 0.78405(19) 0.0906(8) Uani 1 1 d . . . . .
H029 H 0.948842 0.551987 0.760591 0.109 Uiso 1 1 calc R U . . .
C030 C 0.8920(3) 0.6446(2) 0.8156(2) 0.1157(12) Uani 1 1 d . . . . .
H030 H 0.919901 0.708132 0.814577 0.139 Uiso 1 1 calc R U . . .
C1A C 0.8715(7) -0.1241(5) 0.6187(7) 0.060(2) Uani 0.56(3) 1 d DG . P A 1
C2A C 0.8256(7) -0.2087(6) 0.6312(7) 0.0819(19) Uani 0.56(3) 1 d G . P A 1
H2A H 0.790914 -0.196941 0.659393 0.098 Uiso 0.56(3) 1 calc R U P A 1
C3A C 0.8313(8) -0.3108(5) 0.6016(7) 0.099(3) Uani 0.56(3) 1 d G . P A 1
H3A H 0.800579 -0.367421 0.609995 0.119 Uiso 0.56(3) 1 calc R U P A 1
C4A C 0.8831(8) -0.3284(7) 0.5595(7) 0.088(3) Uani 0.56(3) 1 d G . P A 1
H4A H 0.886985 -0.396754 0.539734 0.106 Uiso 0.56(3) 1 calc R U P A 1
C5A C 0.9291(6) -0.2438(11) 0.5470(7) 0.083(2) Uani 0.56(3) 1 d G . P A 1
H5A H 0.963726 -0.255608 0.518870 0.100 Uiso 0.56(3) 1 calc R U P A 1
C6A C 0.9233(6) -0.1417(9) 0.5766(7) 0.0717(17) Uani 0.56(3) 1 d G . P A 1
H6A H 0.954063 -0.085127 0.568267 0.086 Uiso 0.56(3) 1 calc R U P A 1
C1B C 0.8761(9) -0.1185(7) 0.6187(8) 0.067(3) Uani 0.44(3) 1 d DG . P A 2
C2B C 0.8444(11) -0.2165(8) 0.6308(7) 0.079(2) Uani 0.44(3) 1 d G . P A 2
H2B H 0.812485 -0.219972 0.662534 0.095 Uiso 0.44(3) 1 calc R U P A 2
C3B C 0.8603(13) -0.3094(6) 0.5953(7) 0.090(3) Uani 0.44(3) 1 d G . P A 2
H3B H 0.839052 -0.375010 0.603347 0.108 Uiso 0.44(3) 1 calc R U P A 2
C4B C 0.9080(11) -0.3043(10) 0.5478(6) 0.087(3) Uani 0.44(3) 1 d G . P A 2
H4B H 0.918600 -0.366401 0.524075 0.104 Uiso 0.44(3) 1 calc R U P A 2
C5B C 0.9397(8) -0.2062(14) 0.5358(8) 0.084(3) Uani 0.44(3) 1 d G . P A 2
H5B H 0.971583 -0.202755 0.503990 0.101 Uiso 0.44(3) 1 calc R U P A 2
C6B C 0.9238(8) -0.1133(11) 0.5712(9) 0.075(2) Uani 0.44(3) 1 d G . P A 2
H6B H 0.945017 -0.047716 0.563175 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 95.29(7) . . ?
N001 Fe01 N006 98.32(7) . . ?
N002 Fe01 N006 94.57(8) . . ?
N001 Fe01 N005 90.74(6) . . ?
N002 Fe01 N005 98.26(8) . . ?
N006 Fe01 N005 163.54(6) . . ?
N001 Fe01 N003 164.81(6) . . ?
N002 Fe01 N003 93.75(7) . . ?
N006 Fe01 N003 93.09(5) . . ?
N005 Fe01 N003 75.88(5) . . ?
N001 Fe01 N004 92.41(6) . . ?
N002 Fe01 N004 168.27(7) . . ?
N006 Fe01 N004 75.53(6) . . ?
N005 Fe01 N004 90.46(5) . . ?
N003 Fe01 N004 80.73(5) . . ?
C020 N005 C016 117.93(14) . . ?
C020 N005 Fe01 127.17(11) . . ?
C016 N005 Fe01 114.58(10) . . ?
C032 N006 C028 117.5(2) . . ?
C032 N006 Fe01 126.4(2) . . ?
C028 N006 Fe01 116.10(12) . . ?
C015 N003 C003 118.15(14) . . ?
C015 N003 Fe01 113.66(11) . . ?
C003 N003 Fe01 127.49(10) . . ?
C027 N004 C021 119.39(15) . . ?
C027 N004 Fe01 113.85(12) . . ?
C021 N004 Fe01 125.85(11) . . ?
C002 N002 Fe01 154.6(2) . . ?
C001 N001 Fe01 158.75(15) . . ?
N003 C015 C016 119.32(15) . . ?
N005 C016 C017 122.22(15) . . ?
N005 C016 C015 115.73(14) . . ?
C017 C016 C015 122.04(15) . . ?
C004 C003 C008 119.45(15) . . ?
C004 C003 N003 121.47(14) . . ?
C008 C003 N003 119.08(14) . . ?
C026 C021 C022 119.86(15) . . ?
C026 C021 N004 119.25(14) . . ?
C022 C021 N004 120.75(15) . . ?
C023 C024 C025 118.32(16) . . ?
C023 C024 C1B 120.5(5) . . ?
C025 C024 C1B 121.0(5) . . ?
C023 C024 C1A 122.2(4) . . ?
C025 C024 C1A 119.5(4) . . ?
C008 C007 C006 121.39(15) . . ?
C013 C012 C011 119.60(19) . . ?
C011 C010 C009 121.25(19) . . ?
C023 C022 C021 120.00(16) . . ?
C007 C008 C003 119.97(16) . . ?
C026 C025 C024 121.12(16) . . ?
N002 C002 S002 179.14(19) . . ?
C003 C004 C005 120.11(15) . . ?
N005 C020 C019 122.83(16) . . ?
C004 C005 C006 121.63(16) . . ?
C010 C009 C014 117.42(17) . . ?
C010 C009 C006 121.44(16) . . ?
C014 C009 C006 121.12(17) . . ?
C018 C017 C016 118.86(17) . . ?
C007 C006 C005 117.45(15) . . ?
C007 C006 C009 121.94(15) . . ?
C005 C006 C009 120.58(16) . . ?
C019 C018 C017 119.11(17) . . ?
N001 C001 S001 178.34(17) . . ?
C012 C011 C010 120.1(2) . . ?
C025 C026 C021 119.72(15) . . ?
N006 C028 C029 123.3(2) . . ?
N006 C028 C027 115.33(17) . . ?
C029 C028 C027 121.3(2) . . ?
C013 C014 C009 121.3(2) . . ?
C012 C013 C014 120.3(2) . . ?
C022 C023 C024 120.98(16) . . ?
N004 C027 C028 118.96(18) . . ?
C018 C019 C020 119.04(17) . . ?
N006 C032 C031 121.4(3) . . ?
C030 C031 C032 120.0(3) . . ?
C030 C029 C028 118.5(3) . . ?
C029 C030 C031 119.2(3) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 117.3(5) . . ?
C6A C1A C024 122.7(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 124.1(7) . . ?
C6B C1B C024 115.8(7) . . ?
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 N001 2.0418(16) . ?
Fe01 N002 2.047(2) . ?
Fe01 N006 2.1075(18) . ?
Fe01 N005 2.1319(13) . ?
Fe01 N003 2.1792(13) . ?
Fe01 N004 2.1926(14) . ?
S002 C002 1.603(2) . ?
S001 C001 1.6079(19) . ?
N005 C020 1.328(2) . ?
N005 C016 1.337(2) . ?
N006 C032 1.337(3) . ?
N006 C028 1.340(3) . ?
N003 C015 1.270(2) . ?
N003 C003 1.417(2) . ?
N004 C027 1.269(2) . ?
N004 C021 1.416(2) . ?
N002 C002 1.143(3) . ?
N001 C001 1.149(2) . ?
C015 C016 1.446(2) . ?
C016 C017 1.373(2) . ?
C003 C004 1.371(2) . ?
C003 C008 1.382(2) . ?
C021 C026 1.372(2) . ?
C021 C022 1.383(2) . ?
C024 C023 1.378(3) . ?
C024 C025 1.387(2) . ?
C024 C1B 1.451(7) . ?
C024 C1A 1.491(5) . ?
C007 C008 1.376(2) . ?
C007 C006 1.382(2) . ?
C012 C013 1.360(3) . ?
C012 C011 1.371(3) . ?
C010 C011 1.378(3) . ?
C010 C009 1.381(3) . ?
C022 C023 1.368(3) . ?
C025 C026 1.372(2) . ?
C004 C005 1.372(2) . ?
C020 C019 1.369(2) . ?
C005 C006 1.387(2) . ?
C009 C014 1.382(3) . ?
C009 C006 1.475(2) . ?
C017 C018 1.373(3) . ?
C018 C019 1.360(3) . ?
C028 C029 1.381(3) . ?
C028 C027 1.443(3) . ?
C014 C013 1.377(3) . ?
C032 C031 1.387(5) . ?
C031 C030 1.362(6) . ?
C029 C030 1.356(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 . ?
