#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/22/2312213.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_2312213
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                 115.8483(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.38400(10)
_cell_length_b                   12.24960(10)
_cell_length_c                   16.90770(10)
_cell_measurement_reflns_used    18198
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.806
_cell_measurement_theta_min      1.883
_cell_volume                     3240.23(4)
_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 0.939
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.63582
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_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            24338
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        22.426
_diffrn_reflns_theta_max         25.078
_diffrn_reflns_theta_min         1.889
_exptl_absorpt_coefficient_mu    0.464
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0066(6)
_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   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7562
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0339
_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)+(0.0503P)²+0.9101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0983
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7019
_reflns_number_total             7562
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_171K.cif
_cod_data_source_block           SC2_171K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_cell_volume        3240.22(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312213
_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 0.75475(2) 0.28956(2) 0.81436(2) 0.03071(8) Uani 1 1 d . . . . .
S002 S 0.54616(3) 0.33199(3) 0.91713(2) 0.03963(10) Uani 1 1 d . . . . .
S001 S 0.94763(3) 0.13747(4) 1.07846(3) 0.04608(11) Uani 1 1 d . . . . .
N005 N 0.71368(7) 0.13841(9) 0.79466(7) 0.0301(2) Uani 1 1 d . . . . .
N006 N 0.79786(9) 0.43763(10) 0.82381(8) 0.0398(3) Uani 1 1 d . . . . .
N003 N 0.66944(8) 0.30254(9) 0.69173(8) 0.0320(2) Uani 1 1 d . . . . .
N004 N 0.83856(8) 0.26626(10) 0.76751(8) 0.0343(2) Uani 1 1 d . . . . .
N002 N 0.67183(9) 0.32477(11) 0.85774(8) 0.0398(3) Uani 1 1 d . . . . .
N001 N 0.83899(8) 0.25489(10) 0.93240(8) 0.0364(3) Uani 1 1 d . . . . .
C015 C 0.63564(10) 0.21216(11) 0.65523(9) 0.0344(3) Uani 1 1 d . . . . .
H015 H 0.597908 0.208123 0.595914 0.041 Uiso 1 1 calc R U . . .
C016 C 0.65903(9) 0.11695(11) 0.71076(9) 0.0325(3) Uani 1 1 d . . . . .
C003 C 0.65000(9) 0.39699(11) 0.63730(9) 0.0329(3) Uani 1 1 d . . . . .
C021 C 0.85072(9) 0.16704(11) 0.73088(9) 0.0344(3) Uani 1 1 d . . . . .
C024 C 0.86596(9) -0.02931(13) 0.65806(10) 0.0381(3) Uani 1 1 d D . . . .
C007 C 0.60286(10) 0.58195(12) 0.60883(10) 0.0379(3) Uani 1 1 d . . . . .
H007 H 0.583216 0.644615 0.625207 0.045 Uiso 1 1 calc R U . . .
C012 C 0.57136(11) 0.86585(13) 0.37313(12) 0.0449(4) Uani 1 1 d . . . . .
H012 H 0.563760 0.927824 0.338745 0.054 Uiso 1 1 calc R U . . .
C010 C 0.56220(10) 0.67273(12) 0.38577(10) 0.0384(3) Uani 1 1 d . . . . .
H010 H 0.548052 0.604519 0.359135 0.046 Uiso 1 1 calc R U . . .
C022 C 0.83228(11) 0.16166(13) 0.64310(10) 0.0399(3) Uani 1 1 d . . . . .
H022 H 0.814246 0.223752 0.608127 0.048 Uiso 1 1 calc R U . . .
C008 C 0.62222(10) 0.49090(12) 0.66204(9) 0.0366(3) Uani 1 1 d . . . . .
H008 H 0.616600 0.492729 0.714264 0.044 Uiso 1 1 calc R U . . .
C025 C 0.88375(9) -0.02218(13) 0.74614(10) 0.0389(3) Uani 1 1 d . . . . .
H025 H 0.900521 -0.084528 0.780947 0.047 Uiso 1 1 calc R U . . .
C002 C 0.61988(10) 0.32808(11) 0.88280(9) 0.0338(3) Uani 1 1 d . . . . .
C004 C 0.65808(10) 0.39461(11) 0.56003(10) 0.0368(3) Uani 1 1 d . . . . .
H004 H 0.676185 0.331223 0.542936 0.044 Uiso 1 1 calc R U . . .
C020 C 0.73594(10) 0.05606(11) 0.85167(9) 0.0359(3) Uani 1 1 d . . . . .
H020 H 0.772132 0.070035 0.910337 0.043 Uiso 1 1 calc R U . . .
C005 C 0.63927(10) 0.48650(12) 0.50799(10) 0.0380(3) Uani 1 1 d . . . . .
H005 H 0.644969 0.484362 0.455816 0.046 Uiso 1 1 calc R U . . .
C009 C 0.59547(9) 0.68050(12) 0.47631(10) 0.0349(3) Uani 1 1 d . . . . .
C017 C 0.62788(10) 0.01401(12) 0.68206(10) 0.0404(3) Uani 1 1 d . . . . .
H017 H 0.590277 0.001886 0.623521 0.049 Uiso 1 1 calc R U . . .
C006 C 0.61207(9) 0.58191(11) 0.53165(9) 0.0346(3) Uani 1 1 d . . . . .
C018 C 0.65321(11) -0.07075(12) 0.74132(11) 0.0438(3) Uani 1 1 d . . . . .
H018 H 0.633899 -0.141434 0.723518 0.053 Uiso 1 1 calc R U . . .
C001 C 0.88462(9) 0.20864(11) 0.99402(10) 0.0342(3) Uani 1 1 d . . . . .
C011 C 0.54966(11) 0.76480(14) 0.33431(11) 0.0434(3) Uani 1 1 d . . . . .
H011 H 0.526562 0.758378 0.273486 0.052 Uiso 1 1 calc R U . . .
C026 C 0.87713(9) 0.07507(12) 0.78310(9) 0.0369(3) Uani 1 1 d . . . . .
H026 H 0.890267 0.078932 0.842560 0.044 Uiso 1 1 calc R U . . .
C028 C 0.85851(12) 0.45066(13) 0.79514(11) 0.0468(4) Uani 1 1 d . . . . .
C014 C 0.61620(11) 0.78315(12) 0.51401(11) 0.0423(3) Uani 1 1 d . . . . .
H014 H 0.638475 0.790341 0.574723 0.051 Uiso 1 1 calc R U . . .
C013 C 0.60422(12) 0.87489(13) 0.46264(12) 0.0475(4) Uani 1 1 d . . . . .
H013 H 0.618537 0.943275 0.488953 0.057 Uiso 1 1 calc R U . . .
C023 C 0.84064(11) 0.06391(13) 0.60724(10) 0.0420(3) Uani 1 1 d . . . . .
H023 H 0.829100 0.060702 0.548155 0.050 Uiso 1 1 calc R U . . .
C027 C 0.87788(11) 0.35160(13) 0.76176(11) 0.0435(3) Uani 1 1 d . . . . .
H027 H 0.916668 0.349892 0.737482 0.052 Uiso 1 1 calc R U . . .
C019 C 0.70754(10) -0.04869(12) 0.82720(10) 0.0402(3) Uani 1 1 d . . . . .
H019 H 0.725080 -0.104435 0.868693 0.048 Uiso 1 1 calc R U . . .
C032 C 0.77468(13) 0.52423(13) 0.85625(11) 0.0508(4) Uani 1 1 d . . . . .
H032 H 0.733289 0.516310 0.876757 0.061 Uiso 1 1 calc R U . . .
C031 C 0.81112(17) 0.62540(15) 0.85989(15) 0.0694(6) Uani 1 1 d . . . . .
H031 H 0.793179 0.685127 0.881467 0.083 Uiso 1 1 calc R U . . .
C029 C 0.89772(16) 0.54934(16) 0.79839(15) 0.0664(6) Uani 1 1 d . . . . .
H029 H 0.939603 0.555785 0.778413 0.080 Uiso 1 1 calc R U . . .
C030 C 0.87342(19) 0.63814(16) 0.83192(17) 0.0785(8) Uani 1 1 d . . . . .
H030 H 0.898988 0.705813 0.835499 0.094 Uiso 1 1 calc R U . . .
C1A C 0.8698(7) -0.1337(5) 0.6141(8) 0.0378(13) Uani 0.53(3) 1 d DG . P A 1
C2A C 0.8295(8) -0.2227(8) 0.6308(6) 0.0534(15) Uani 0.53(3) 1 d G . P A 1
H2A H 0.795093 -0.212775 0.659657 0.064 Uiso 0.53(3) 1 calc R U P A 1
C3A C 0.8407(8) -0.3267(5) 0.6045(7) 0.0646(18) Uani 0.53(3) 1 d G . P A 1
H3A H 0.813809 -0.386229 0.615741 0.078 Uiso 0.53(3) 1 calc R U P A 1
C4A C 0.8922(8) -0.3416(6) 0.5614(7) 0.059(2) Uani 0.53(3) 1 d G . P A 1
H4A H 0.899680 -0.411084 0.543825 0.070 Uiso 0.53(3) 1 calc R U P A 1
C5A C 0.9324(7) -0.2525(10) 0.5447(6) 0.0570(18) Uani 0.53(3) 1 d G . P A 1
H5A H 0.966837 -0.262485 0.515825 0.068 Uiso 0.53(3) 1 calc R U P A 1
C6A C 0.9212(7) -0.1486(7) 0.5710(7) 0.0478(14) Uani 0.53(3) 1 d G . P A 1
H6A H 0.948122 -0.089031 0.559741 0.057 Uiso 0.53(3) 1 calc R U P A 1
C1B C 0.8829(8) -0.1355(6) 0.6284(8) 0.0393(15) Uani 0.47(3) 1 d DG . P A 2
C2B C 0.8488(9) -0.2350(8) 0.6366(6) 0.0469(16) Uani 0.47(3) 1 d G . P A 2
H2B H 0.816839 -0.239565 0.668620 0.056 Uiso 0.47(3) 1 calc R U P A 2
C3B C 0.8623(10) -0.3278(6) 0.5971(7) 0.062(2) Uani 0.47(3) 1 d G . P A 2
H3B H 0.839431 -0.394460 0.602607 0.074 Uiso 0.47(3) 1 calc R U P A 2
C4B C 0.9100(9) -0.3211(10) 0.5493(7) 0.059(2) Uani 0.47(3) 1 d G . P A 2
H4B H 0.919040 -0.383165 0.522816 0.071 Uiso 0.47(3) 1 calc R U P A 2
C5B C 0.9441(8) -0.2215(14) 0.5410(8) 0.061(2) Uani 0.47(3) 1 d G . P A 2
H5B H 0.976057 -0.216976 0.509038 0.074 Uiso 0.47(3) 1 calc R U P A 2
C6B C 0.9306(8) -0.1287(10) 0.5806(9) 0.058(2) Uani 0.47(3) 1 d G . P A 2
H6B H 0.953465 -0.062079 0.575051 0.070 Uiso 0.47(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
N002 Fe01 N001 90.68(5) . . ?
N002 Fe01 N006 94.90(6) . . ?
N001 Fe01 N006 91.64(5) . . ?
N002 Fe01 N004 175.35(5) . . ?
N001 Fe01 N004 91.33(5) . . ?
N006 Fe01 N004 80.85(6) . . ?
N002 Fe01 N005 89.92(5) . . ?
N001 Fe01 N005 91.36(5) . . ?
N006 Fe01 N005 174.29(5) . . ?
N004 Fe01 N005 94.22(5) . . ?
N002 Fe01 N003 92.17(5) . . ?
N001 Fe01 N003 171.93(5) . . ?
N006 Fe01 N003 95.63(5) . . ?
N004 Fe01 N003 86.40(5) . . ?
N005 Fe01 N003 81.10(5) . . ?
C020 N005 C016 117.67(12) . . ?
C020 N005 Fe01 128.58(10) . . ?
C016 N005 Fe01 113.66(9) . . ?
C032 N006 C028 118.50(15) . . ?
C032 N006 Fe01 126.96(13) . . ?
C028 N006 Fe01 114.53(10) . . ?
C015 N003 C003 117.51(12) . . ?
C015 N003 Fe01 114.62(9) . . ?
C003 N003 Fe01 127.32(9) . . ?
C027 N004 C021 118.76(14) . . ?
C027 N004 Fe01 115.41(11) . . ?
C021 N004 Fe01 125.38(10) . . ?
C002 N002 Fe01 169.03(13) . . ?
C001 N001 Fe01 162.98(12) . . ?
N003 C015 C016 116.54(12) . . ?
N005 C016 C017 122.68(13) . . ?
N005 C016 C015 113.46(12) . . ?
C017 C016 C015 123.85(13) . . ?
C004 C003 C008 119.99(13) . . ?
C004 C003 N003 120.22(12) . . ?
C008 C003 N003 119.79(13) . . ?
C022 C021 C026 120.44(14) . . ?
C022 C021 N004 120.12(13) . . ?
C026 C021 N004 119.36(13) . . ?
C023 C024 C025 118.56(14) . . ?
C023 C024 C1B 125.2(5) . . ?
C025 C024 C1B 116.0(5) . . ?
C023 C024 C1A 118.0(4) . . ?
C025 C024 C1A 123.4(4) . . ?
C008 C007 C006 121.31(13) . . ?
C013 C012 C011 119.74(14) . . ?
C011 C010 C009 121.02(15) . . ?
C021 C022 C023 119.76(14) . . ?
C007 C008 C003 119.61(13) . . ?
C026 C025 C024 121.34(14) . . ?
N002 C002 S002 179.39(14) . . ?
C003 C004 C005 119.73(13) . . ?
N005 C020 C019 122.52(13) . . ?
C004 C005 C006 121.43(14) . . ?
C010 C009 C014 118.11(14) . . ?
C010 C009 C006 121.09(13) . . ?
C014 C009 C006 120.75(14) . . ?
C016 C017 C018 118.93(14) . . ?
C007 C006 C005 117.91(13) . . ?
C007 C006 C009 121.77(13) . . ?
C005 C006 C009 120.30(13) . . ?
C019 C018 C017 118.49(14) . . ?
N001 C001 S001 177.10(13) . . ?
C012 C011 C010 119.93(15) . . ?
C025 C026 C021 119.17(14) . . ?
N006 C028 C029 122.73(18) . . ?
N006 C028 C027 113.24(14) . . ?
C029 C028 C027 124.02(19) . . ?
C013 C014 C009 120.83(15) . . ?
C012 C013 C014 120.37(15) . . ?
C022 C023 C024 120.72(14) . . ?
N004 C027 C028 115.87(16) . . ?
C018 C019 C020 119.67(14) . . ?
N006 C032 C031 121.1(2) . . ?
C030 C031 C032 120.3(2) . . ?
C030 C029 C028 118.4(2) . . ?
C031 C030 C029 118.97(19) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 115.7(6) . . ?
C6A C1A C024 123.4(6) . . ?
C1A C2A C3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B C024 125.7(7) . . ?
C6B C1B C024 113.9(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 N002 1.9298(14) . ?
Fe01 N001 1.9389(12) . ?
Fe01 N006 1.9424(13) . ?
Fe01 N004 1.9591(13) . ?
Fe01 N005 1.9600(11) . ?
Fe01 N003 1.9603(12) . ?
S002 C002 1.6218(16) . ?
S001 C001 1.6231(15) . ?
N005 C020 1.3309(17) . ?
N005 C016 1.3449(17) . ?
N006 C032 1.335(2) . ?
N006 C028 1.348(2) . ?
N003 C015 1.2790(17) . ?
N003 C003 1.4242(17) . ?
N004 C027 1.2757(19) . ?
N004 C021 1.4212(18) . ?
N002 C002 1.153(2) . ?
N001 C001 1.1467(19) . ?
C015 C016 1.4401(18) . ?
C016 C017 1.3746(19) . ?
C003 C004 1.374(2) . ?
C003 C008 1.3811(19) . ?
C021 C022 1.377(2) . ?
C021 C026 1.381(2) . ?
C024 C023 1.381(2) . ?
C024 C025 1.385(2) . ?
C024 C1B 1.469(6) . ?
C024 C1A 1.495(6) . ?
C007 C008 1.379(2) . ?
C007 C006 1.382(2) . ?
C012 C013 1.369(2) . ?
C012 C011 1.375(2) . ?
C010 C011 1.383(2) . ?
C010 C009 1.384(2) . ?
C022 C023 1.378(2) . ?
C025 C026 1.373(2) . ?
C004 C005 1.377(2) . ?
C020 C019 1.372(2) . ?
C005 C006 1.3836(19) . ?
C009 C014 1.384(2) . ?
C009 C006 1.4771(19) . ?
C017 C018 1.375(2) . ?
C018 C019 1.370(2) . ?
C028 C029 1.377(2) . ?
C028 C027 1.439(2) . ?
C014 C013 1.379(2) . ?
C032 C031 1.381(3) . ?
C031 C030 1.367(4) . ?
C029 C030 1.375(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 . ?
