#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312189.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_2312189
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                 115.8153(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1594(2)
_cell_length_b                   12.26110(10)
_cell_length_c                   16.9226(2)
_cell_measurement_reflns_used    17024
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.004
_cell_measurement_theta_min      1.878
_cell_volume                     3205.08(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.63582
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.935
_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            23801
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        22.426
_diffrn_reflns_theta_max         25.079
_diffrn_reflns_theta_min         1.897
_exptl_absorpt_coefficient_mu    0.469
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0012(5)
_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   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7442
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0354
_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)+(0.0640P)²+1.0870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1032
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6987
_reflns_number_total             7442
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_099K.cif
_cod_data_source_block           SC2_099K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312189
_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 0.75585(2) 0.29090(2) 0.81280(2) 0.02020(8) Uani 1 1 d . . . . .
S002 S 0.54583(2) 0.33284(3) 0.91723(2) 0.02547(10) Uani 1 1 d . . . . .
S001 S 0.94758(2) 0.13783(3) 1.07743(2) 0.02859(10) Uani 1 1 d . . . . .
N005 N 0.71422(8) 0.14016(9) 0.79388(8) 0.0208(2) Uani 1 1 d . . . . .
N006 N 0.80031(8) 0.43857(9) 0.82227(8) 0.0259(3) Uani 1 1 d . . . . .
N003 N 0.67023(8) 0.30343(9) 0.69060(8) 0.0213(2) Uani 1 1 d . . . . .
N004 N 0.84117(8) 0.26612(9) 0.76736(8) 0.0229(2) Uani 1 1 d . . . . .
N002 N 0.67186(8) 0.32742(10) 0.85571(8) 0.0261(3) Uani 1 1 d . . . . .
N001 N 0.84039(8) 0.25719(10) 0.93081(8) 0.0249(2) Uani 1 1 d . . . . .
C015 C 0.63609(9) 0.21276(10) 0.65397(9) 0.0230(3) Uani 1 1 d . . . . .
H015 H 0.598181 0.208513 0.594650 0.028 Uiso 1 1 calc R U . . .
C016 C 0.65969(9) 0.11804(11) 0.70973(9) 0.0220(3) Uani 1 1 d . . . . .
C003 C 0.65033(9) 0.39759(10) 0.63592(9) 0.0222(3) Uani 1 1 d . . . . .
C021 C 0.85280(9) 0.16651(11) 0.73097(9) 0.0230(3) Uani 1 1 d . . . . .
C024 C 0.86493(9) -0.03132(12) 0.65822(10) 0.0252(3) Uani 1 1 d D . . . .
C007 C 0.60230(9) 0.58262(11) 0.60745(9) 0.0248(3) Uani 1 1 d . . . . .
H007 H 0.582693 0.645357 0.623961 0.030 Uiso 1 1 calc R U . . .
C012 C 0.57069(10) 0.86617(12) 0.37167(11) 0.0289(3) Uani 1 1 d . . . . .
H012 H 0.563056 0.928075 0.337308 0.035 Uiso 1 1 calc R U . . .
C010 C 0.56161(9) 0.67286(11) 0.38400(9) 0.0250(3) Uani 1 1 d . . . . .
H010 H 0.547259 0.604791 0.357266 0.030 Uiso 1 1 calc R U . . .
C022 C 0.83370(10) 0.16048(12) 0.64322(10) 0.0264(3) Uani 1 1 d . . . . .
H022 H 0.816180 0.222592 0.608294 0.032 Uiso 1 1 calc R U . . .
C008 C 0.62217(9) 0.49155(11) 0.66075(9) 0.0239(3) Uani 1 1 d . . . . .
H008 H 0.616641 0.493400 0.713020 0.029 Uiso 1 1 calc R U . . .
C025 C 0.88382(9) -0.02321(11) 0.74632(10) 0.0259(3) Uani 1 1 d . . . . .
H025 H 0.900143 -0.085460 0.781170 0.031 Uiso 1 1 calc R U . . .
C002 C 0.61974(9) 0.32972(10) 0.88160(9) 0.0229(3) Uani 1 1 d . . . . .
C004 C 0.65816(9) 0.39494(11) 0.55851(9) 0.0245(3) Uani 1 1 d . . . . .
H004 H 0.676490 0.331525 0.541529 0.029 Uiso 1 1 calc R U . . .
C020 C 0.73633(9) 0.05843(11) 0.85128(9) 0.0239(3) Uani 1 1 d . . . . .
H020 H 0.772168 0.072997 0.909987 0.029 Uiso 1 1 calc R U . . .
C005 C 0.63875(10) 0.48665(11) 0.50597(10) 0.0252(3) Uani 1 1 d . . . . .
H005 H 0.644316 0.484404 0.453730 0.030 Uiso 1 1 calc R U . . .
C009 C 0.59466(9) 0.68045(11) 0.47455(9) 0.0233(3) Uani 1 1 d . . . . .
C017 C 0.62884(10) 0.01487(11) 0.68107(10) 0.0263(3) Uani 1 1 d . . . . .
H017 H 0.591517 0.002287 0.622447 0.032 Uiso 1 1 calc R U . . .
C006 C 0.61105(9) 0.58218(11) 0.52990(9) 0.0236(3) Uani 1 1 d . . . . .
C018 C 0.65425(10) -0.06949(11) 0.74084(10) 0.0281(3) Uani 1 1 d . . . . .
H018 H 0.635252 -0.140304 0.723111 0.034 Uiso 1 1 calc R U . . .
C001 C 0.88547(9) 0.21029(10) 0.99280(10) 0.0231(3) Uani 1 1 d . . . . .
C011 C 0.54968(10) 0.76470(12) 0.33294(10) 0.0276(3) Uani 1 1 d . . . . .
H011 H 0.527417 0.758174 0.272267 0.033 Uiso 1 1 calc R U . . .
C026 C 0.87900(9) 0.07474(11) 0.78345(9) 0.0246(3) Uani 1 1 d . . . . .
H026 H 0.893159 0.079182 0.843022 0.030 Uiso 1 1 calc R U . . .
C028 C 0.86294(10) 0.45021(12) 0.79545(10) 0.0291(3) Uani 1 1 d . . . . .
C014 C 0.61489(10) 0.78334(11) 0.51250(10) 0.0275(3) Uani 1 1 d . . . . .
H014 H 0.636720 0.790351 0.573100 0.033 Uiso 1 1 calc R U . . .
C013 C 0.60303(11) 0.87535(12) 0.46143(11) 0.0300(3) Uani 1 1 d . . . . .
H013 H 0.616925 0.943679 0.487768 0.036 Uiso 1 1 calc R U . . .
C023 C 0.84060(10) 0.06208(12) 0.60716(10) 0.0277(3) Uani 1 1 d . . . . .
H023 H 0.828816 0.058460 0.548126 0.033 Uiso 1 1 calc R U . . .
C027 C 0.88234(10) 0.35067(12) 0.76241(10) 0.0279(3) Uani 1 1 d . . . . .
H027 H 0.922281 0.348111 0.738970 0.033 Uiso 1 1 calc R U . . .
C019 C 0.70815(10) -0.04698(11) 0.82707(10) 0.0265(3) Uani 1 1 d . . . . .
H019 H 0.725492 -0.102380 0.868761 0.032 Uiso 1 1 calc R U . . .
C032 C 0.77671(11) 0.52565(12) 0.85367(10) 0.0324(3) Uani 1 1 d . . . . .
H032 H 0.733925 0.518533 0.873087 0.039 Uiso 1 1 calc R U . . .
C031 C 0.81453(13) 0.62643(13) 0.85798(12) 0.0428(4) Uani 1 1 d . . . . .
H031 H 0.795842 0.686651 0.878460 0.051 Uiso 1 1 calc R U . . .
C029 C 0.90410(13) 0.54831(14) 0.79988(12) 0.0401(4) Uani 1 1 d . . . . .
H029 H 0.947657 0.553752 0.781373 0.048 Uiso 1 1 calc R U . . .
C030 C 0.87927(14) 0.63768(13) 0.83223(13) 0.0468(5) Uani 1 1 d . . . . .
H030 H 0.906108 0.704771 0.836533 0.056 Uiso 1 1 calc R U . . .
C1A C 0.8662(8) -0.1362(5) 0.6157(7) 0.0234(13) Uani 0.54(4) 1 d DG . P A 1
C2A C 0.8280(7) -0.2253(8) 0.6358(6) 0.0339(14) Uani 0.54(4) 1 d G . P A 1
H2A H 0.795292 -0.215232 0.666970 0.041 Uiso 0.54(4) 1 calc R U P A 1
C3A C 0.8387(7) -0.3293(6) 0.6095(7) 0.0388(14) Uani 0.54(4) 1 d G . P A 1
H3A H 0.813142 -0.388914 0.622951 0.047 Uiso 0.54(4) 1 calc R U P A 1
C4A C 0.8876(7) -0.3443(6) 0.5629(7) 0.0328(16) Uani 0.54(4) 1 d G . P A 1
H4A H 0.894718 -0.413972 0.545304 0.039 Uiso 0.54(4) 1 calc R U P A 1
C5A C 0.9257(7) -0.2553(8) 0.5428(5) 0.0313(14) Uani 0.54(4) 1 d G . P A 1
H5A H 0.958445 -0.265349 0.511676 0.038 Uiso 0.54(4) 1 calc R U P A 1
C6A C 0.9150(7) -0.1512(6) 0.5692(7) 0.0266(12) Uani 0.54(4) 1 d G . P A 1
H6A H 0.940595 -0.091665 0.555694 0.032 Uiso 0.54(4) 1 calc R U P A 1
C1B C 0.8814(8) -0.1388(6) 0.6276(8) 0.0231(14) Uani 0.46(4) 1 d DG . P A 2
C2B C 0.8440(9) -0.2353(8) 0.6374(6) 0.0257(14) Uani 0.46(4) 1 d G . P A 2
H2B H 0.812124 -0.236137 0.669918 0.031 Uiso 0.46(4) 1 calc R U P A 2
C3B C 0.8543(9) -0.3307(6) 0.5985(7) 0.0335(17) Uani 0.46(4) 1 d G . P A 2
H3B H 0.829306 -0.395281 0.605025 0.040 Uiso 0.46(4) 1 calc R U P A 2
C4B C 0.9020(8) -0.3295(9) 0.5499(7) 0.0337(18) Uani 0.46(4) 1 d G . P A 2
H4B H 0.908855 -0.393257 0.523875 0.040 Uiso 0.46(4) 1 calc R U P A 2
C5B C 0.9393(8) -0.2329(11) 0.5401(7) 0.0403(17) Uani 0.46(4) 1 d G . P A 2
H5B H 0.971224 -0.232091 0.507619 0.048 Uiso 0.46(4) 1 calc R U P A 2
C6B C 0.9290(8) -0.1376(8) 0.5790(8) 0.0369(18) Uani 0.46(4) 1 d G . P A 2
H6B H 0.954044 -0.072945 0.572513 0.044 Uiso 0.46(4) 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
N002 Fe01 N001 90.47(5) . . ?
N002 Fe01 N006 94.79(6) . . ?
N001 Fe01 N006 91.31(5) . . ?
N002 Fe01 N004 175.48(5) . . ?
N001 Fe01 N004 91.12(5) . . ?
N006 Fe01 N004 80.95(5) . . ?
N002 Fe01 N003 92.27(5) . . ?
N001 Fe01 N003 172.12(5) . . ?
N006 Fe01 N003 95.82(5) . . ?
N004 Fe01 N003 86.71(5) . . ?
N002 Fe01 N005 90.09(5) . . ?
N001 Fe01 N005 91.33(5) . . ?
N006 Fe01 N005 174.44(5) . . ?
N004 Fe01 N005 94.11(5) . . ?
N003 Fe01 N005 81.28(5) . . ?
C020 N005 C016 117.76(11) . . ?
C020 N005 Fe01 128.62(10) . . ?
C016 N005 Fe01 113.51(9) . . ?
C032 N006 C028 118.45(13) . . ?
C032 N006 Fe01 127.09(12) . . ?
C028 N006 Fe01 114.44(10) . . ?
C015 N003 C003 117.28(12) . . ?
C015 N003 Fe01 114.71(9) . . ?
C003 N003 Fe01 127.48(9) . . ?
C027 N004 C021 118.89(13) . . ?
C027 N004 Fe01 115.51(11) . . ?
C021 N004 Fe01 125.16(9) . . ?
C002 N002 Fe01 167.95(11) . . ?
C001 N001 Fe01 162.33(11) . . ?
N003 C015 C016 116.33(12) . . ?
N005 C016 C017 122.76(12) . . ?
N005 C016 C015 113.46(12) . . ?
C017 C016 C015 123.78(13) . . ?
C004 C003 C008 120.08(12) . . ?
C004 C003 N003 120.30(12) . . ?
C008 C003 N003 119.61(12) . . ?
C022 C021 C026 120.52(13) . . ?
C022 C021 N004 120.10(13) . . ?
C026 C021 N004 119.29(13) . . ?
C025 C024 C023 118.56(13) . . ?
C025 C024 C1A 122.7(4) . . ?
C023 C024 C1A 118.7(4) . . ?
C025 C024 C1B 116.6(5) . . ?
C023 C024 C1B 124.5(5) . . ?
C008 C007 C006 121.20(13) . . ?
C013 C012 C011 119.64(13) . . ?
C011 C010 C009 121.03(13) . . ?
C021 C022 C023 119.87(13) . . ?
C007 C008 C003 119.62(13) . . ?
C026 C025 C024 121.50(13) . . ?
N002 C002 S002 179.55(13) . . ?
C003 C004 C005 119.88(13) . . ?
N005 C020 C019 122.52(13) . . ?
C004 C005 C006 121.06(14) . . ?
C010 C009 C014 118.13(13) . . ?
C010 C009 C006 121.33(12) . . ?
C014 C009 C006 120.51(13) . . ?
C016 C017 C018 118.78(13) . . ?
C007 C006 C005 118.15(12) . . ?
C007 C006 C009 121.94(12) . . ?
C005 C006 C009 119.88(13) . . ?
C019 C018 C017 118.72(13) . . ?
N001 C001 S001 176.88(13) . . ?
C012 C011 C010 120.14(14) . . ?
C025 C026 C021 119.02(13) . . ?
N006 C028 C029 122.67(15) . . ?
N006 C028 C027 113.27(12) . . ?
C029 C028 C027 124.06(16) . . ?
C013 C014 C009 120.89(14) . . ?
C012 C013 C014 120.17(14) . . ?
C022 C023 C024 120.50(14) . . ?
N004 C027 C028 115.73(14) . . ?
C018 C019 C020 119.42(13) . . ?
N006 C032 C031 121.36(18) . . ?
C030 C031 C032 120.11(17) . . ?
C030 C029 C028 118.47(18) . . ?
C031 C030 C029 118.92(16) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 117.1(6) . . ?
C6A C1A C024 122.1(5) . . ?
C3A C2A C1A 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 123.1(6) . . ?
C6B C1B C024 116.5(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 N002 1.9278(13) . ?
Fe01 N001 1.9341(12) . ?
Fe01 N006 1.9442(12) . ?
Fe01 N004 1.9512(13) . ?
Fe01 N003 1.9525(12) . ?
Fe01 N005 1.9569(11) . ?
S002 C002 1.6246(16) . ?
S001 C001 1.6269(15) . ?
N005 C020 1.3307(17) . ?
N005 C016 1.3478(17) . ?
N006 C032 1.3316(19) . ?
N006 C028 1.344(2) . ?
N003 C015 1.2834(17) . ?
N003 C003 1.4249(16) . ?
N004 C027 1.2776(19) . ?
N004 C021 1.4206(17) . ?
N002 C002 1.155(2) . ?
N001 C001 1.1501(19) . ?
C015 C016 1.4388(18) . ?
C016 C017 1.3755(18) . ?
C003 C004 1.374(2) . ?
C003 C008 1.3835(19) . ?
C021 C022 1.376(2) . ?
C021 C026 1.3817(19) . ?
C024 C025 1.384(2) . ?
C024 C023 1.385(2) . ?
C024 C1A 1.479(5) . ?
C024 C1B 1.487(6) . ?
C007 C008 1.3817(18) . ?
C007 C006 1.384(2) . ?
C012 C013 1.376(2) . ?
C012 C011 1.379(2) . ?
C010 C011 1.3793(19) . ?
C010 C009 1.386(2) . ?
C022 C023 1.380(2) . ?
C025 C026 1.375(2) . ?
C004 C005 1.3813(18) . ?
C020 C019 1.3783(18) . ?
C005 C006 1.3891(19) . ?
C009 C014 1.3893(19) . ?
C009 C006 1.4760(18) . ?
C017 C018 1.378(2) . ?
C018 C019 1.373(2) . ?
C028 C029 1.380(2) . ?
C028 C027 1.441(2) . ?
C014 C013 1.381(2) . ?
C032 C031 1.383(2) . ?
C031 C030 1.366(3) . ?
C029 C030 1.373(3) . ?
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 . ?
