#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312199.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_2312199
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                 115.8498(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.24850(10)
_cell_length_b                   12.25410(10)
_cell_length_c                   16.9168(2)
_cell_measurement_reflns_used    19242
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.999
_cell_measurement_theta_min      1.895
_cell_volume                     3217.84(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_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  0.0276
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.939
_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            23993
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        22.426
_diffrn_reflns_theta_max         25.080
_diffrn_reflns_theta_min         1.894
_exptl_absorpt_coefficient_mu    0.467
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0008(4)
_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   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7495
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0312
_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)+(0.0496P)²+1.0770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0900
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7042
_reflns_number_total             7495
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_123K.cif
_cod_data_source_block           SC2_123K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312199
_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 0.75540(2) 0.29032(2) 0.81337(2) 0.02304(7) Uani 1 1 d . . . . .
S002 S 0.54588(2) 0.33240(3) 0.91716(2) 0.02951(9) Uani 1 1 d . . . . .
S001 S 0.94763(2) 0.13789(3) 1.07799(2) 0.03351(9) Uani 1 1 d . . . . .
N005 N 0.71405(7) 0.13948(8) 0.79428(7) 0.0234(2) Uani 1 1 d . . . . .
N006 N 0.79929(8) 0.43817(9) 0.82290(7) 0.0297(2) Uani 1 1 d . . . . .
N003 N 0.66995(7) 0.30303(8) 0.69107(7) 0.0243(2) Uani 1 1 d . . . . .
N004 N 0.84019(7) 0.26615(9) 0.76751(7) 0.0260(2) Uani 1 1 d . . . . .
N002 N 0.67179(8) 0.32628(9) 0.85649(7) 0.0295(2) Uani 1 1 d . . . . .
N001 N 0.83974(7) 0.25636(9) 0.93133(7) 0.0278(2) Uani 1 1 d . . . . .
C015 C 0.63579(9) 0.21235(10) 0.65450(9) 0.0262(3) Uani 1 1 d . . . . .
H015 H 0.597839 0.208140 0.595196 0.031 Uiso 1 1 calc R U . . .
C016 C 0.65943(8) 0.11749(10) 0.71031(8) 0.0250(2) Uani 1 1 d . . . . .
C003 C 0.65009(8) 0.39736(10) 0.63649(8) 0.0251(2) Uani 1 1 d . . . . .
C021 C 0.85199(8) 0.16664(10) 0.73103(9) 0.0263(3) Uani 1 1 d . . . . .
C024 C 0.86535(8) -0.03070(11) 0.65819(9) 0.0288(3) Uani 1 1 d D . . . .
C007 C 0.60248(9) 0.58244(11) 0.60801(9) 0.0285(3) Uani 1 1 d . . . . .
H007 H 0.582858 0.645144 0.624488 0.034 Uiso 1 1 calc R U . . .
C012 C 0.57087(10) 0.86617(12) 0.37213(10) 0.0334(3) Uani 1 1 d . . . . .
H012 H 0.563124 0.928130 0.337746 0.040 Uiso 1 1 calc R U . . .
C010 C 0.56178(9) 0.67290(11) 0.38477(9) 0.0289(3) Uani 1 1 d . . . . .
H010 H 0.547302 0.604746 0.358116 0.035 Uiso 1 1 calc R U . . .
C022 C 0.83323(9) 0.16088(11) 0.64322(9) 0.0304(3) Uani 1 1 d . . . . .
H022 H 0.815672 0.223039 0.608302 0.036 Uiso 1 1 calc R U . . .
C008 C 0.62206(9) 0.49123(11) 0.66118(9) 0.0273(3) Uani 1 1 d . . . . .
H008 H 0.616388 0.493011 0.713378 0.033 Uiso 1 1 calc R U . . .
C025 C 0.88369(9) -0.02304(11) 0.74627(9) 0.0298(3) Uani 1 1 d . . . . .
H025 H 0.900081 -0.085371 0.781081 0.036 Uiso 1 1 calc R U . . .
C002 C 0.61978(9) 0.32890(10) 0.88198(8) 0.0259(3) Uani 1 1 d . . . . .
C004 C 0.65814(9) 0.39488(10) 0.55911(9) 0.0281(3) Uani 1 1 d . . . . .
H004 H 0.676451 0.331490 0.542117 0.034 Uiso 1 1 calc R U . . .
C020 C 0.73618(9) 0.05740(10) 0.85153(9) 0.0274(3) Uani 1 1 d . . . . .
H020 H 0.772181 0.071732 0.910238 0.033 Uiso 1 1 calc R U . . .
C005 C 0.63899(9) 0.48664(11) 0.50678(9) 0.0288(3) Uani 1 1 d . . . . .
H005 H 0.644580 0.484407 0.454557 0.035 Uiso 1 1 calc R U . . .
C009 C 0.59501(9) 0.68064(11) 0.47529(9) 0.0264(3) Uani 1 1 d . . . . .
C017 C 0.62839(9) 0.01440(11) 0.68153(9) 0.0302(3) Uani 1 1 d . . . . .
H017 H 0.590961 0.002028 0.622909 0.036 Uiso 1 1 calc R U . . .
C006 C 0.61153(9) 0.58220(10) 0.53061(9) 0.0262(3) Uani 1 1 d . . . . .
C018 C 0.65377(10) -0.07016(11) 0.74113(10) 0.0325(3) Uani 1 1 d . . . . .
H018 H 0.634645 -0.140945 0.723396 0.039 Uiso 1 1 calc R U . . .
C001 C 0.88513(9) 0.20971(10) 0.99335(9) 0.0260(3) Uani 1 1 d . . . . .
C011 C 0.54977(9) 0.76484(12) 0.33337(10) 0.0321(3) Uani 1 1 d . . . . .
H011 H 0.527462 0.758251 0.272650 0.039 Uiso 1 1 calc R U . . .
C026 C 0.87819(9) 0.07469(11) 0.78330(9) 0.0282(3) Uani 1 1 d . . . . .
H026 H 0.891940 0.078869 0.842833 0.034 Uiso 1 1 calc R U . . .
C028 C 0.86110(10) 0.45029(11) 0.79535(10) 0.0344(3) Uani 1 1 d . . . . .
C014 C 0.61537(10) 0.78346(11) 0.51309(10) 0.0317(3) Uani 1 1 d . . . . .
H014 H 0.637349 0.790561 0.573748 0.038 Uiso 1 1 calc R U . . .
C013 C 0.60347(10) 0.87533(11) 0.46197(10) 0.0354(3) Uani 1 1 d . . . . .
H013 H 0.617535 0.943695 0.488308 0.042 Uiso 1 1 calc R U . . .
C023 C 0.84054(10) 0.06270(12) 0.60726(9) 0.0317(3) Uani 1 1 d . . . . .
H023 H 0.828670 0.059212 0.548154 0.038 Uiso 1 1 calc R U . . .
C027 C 0.88051(10) 0.35106(12) 0.76220(10) 0.0327(3) Uani 1 1 d . . . . .
H027 H 0.919963 0.348915 0.738391 0.039 Uiso 1 1 calc R U . . .
C019 C 0.70789(9) -0.04771(11) 0.82728(9) 0.0302(3) Uani 1 1 d . . . . .
H019 H 0.725309 -0.103210 0.868944 0.036 Uiso 1 1 calc R U . . .
C032 C 0.77594(11) 0.52515(12) 0.85468(10) 0.0377(3) Uani 1 1 d . . . . .
H032 H 0.733693 0.517769 0.874510 0.045 Uiso 1 1 calc R U . . .
C031 C 0.81325(13) 0.62609(13) 0.85878(12) 0.0503(5) Uani 1 1 d . . . . .
H031 H 0.794847 0.686135 0.879676 0.060 Uiso 1 1 calc R U . . .
C029 C 0.90161(13) 0.54877(14) 0.79942(12) 0.0483(4) Uani 1 1 d . . . . .
H029 H 0.944530 0.554626 0.780377 0.058 Uiso 1 1 calc R U . . .
C030 C 0.87696(15) 0.63792(14) 0.83228(14) 0.0558(5) Uani 1 1 d . . . . .
H030 H 0.903320 0.705250 0.836369 0.067 Uiso 1 1 calc R U . . .
C1A C 0.8671(7) -0.1354(5) 0.6142(7) 0.0273(12) Uani 0.53(3) 1 d DG . P A 1
C2A C 0.8284(7) -0.2244(7) 0.6335(6) 0.0401(14) Uani 0.53(3) 1 d G . P A 1
H2A H 0.794816 -0.214268 0.663480 0.048 Uiso 0.53(3) 1 calc R U P A 1
C3A C 0.8399(7) -0.3286(5) 0.6079(6) 0.0465(14) Uani 0.53(3) 1 d G . P A 1
H3A H 0.813987 -0.388201 0.620777 0.056 Uiso 0.53(3) 1 calc R U P A 1
C4A C 0.8901(6) -0.3438(6) 0.5631(7) 0.0402(15) Uani 0.53(3) 1 d G . P A 1
H4A H 0.897781 -0.413517 0.545958 0.048 Uiso 0.53(3) 1 calc R U P A 1
C5A C 0.9288(6) -0.2548(8) 0.5438(5) 0.0392(14) Uani 0.53(3) 1 d G . P A 1
H5A H 0.962403 -0.264899 0.513842 0.047 Uiso 0.53(3) 1 calc R U P A 1
C6A C 0.9173(7) -0.1505(6) 0.5694(6) 0.0343(12) Uani 0.53(3) 1 d G . P A 1
H6A H 0.943232 -0.090965 0.556544 0.041 Uiso 0.53(3) 1 calc R U P A 1
C1B C 0.8823(7) -0.1380(6) 0.6286(7) 0.0263(12) Uani 0.47(3) 1 d DG . P A 2
C2B C 0.8459(8) -0.2358(7) 0.6374(6) 0.0321(13) Uani 0.47(3) 1 d G . P A 2
H2B H 0.814207 -0.238215 0.669907 0.039 Uiso 0.47(3) 1 calc R U P A 2
C3B C 0.8569(8) -0.3299(5) 0.5975(7) 0.0426(17) Uani 0.47(3) 1 d G . P A 2
H3B H 0.832597 -0.395272 0.603384 0.051 Uiso 0.47(3) 1 calc R U P A 2
C4B C 0.9043(8) -0.3262(9) 0.5489(7) 0.0413(18) Uani 0.47(3) 1 d G . P A 2
H4B H 0.911690 -0.389128 0.522268 0.050 Uiso 0.47(3) 1 calc R U P A 2
C5B C 0.9407(8) -0.2284(11) 0.5402(6) 0.0461(16) Uani 0.47(3) 1 d G . P A 2
H5B H 0.972393 -0.225925 0.507671 0.055 Uiso 0.47(3) 1 calc R U P A 2
C6B C 0.9297(7) -0.1343(8) 0.5800(7) 0.0416(16) Uani 0.47(3) 1 d G . P A 2
H6B H 0.954005 -0.068865 0.574192 0.050 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 90.52(5) . . ?
N002 Fe01 N006 94.82(5) . . ?
N001 Fe01 N006 91.40(5) . . ?
N002 Fe01 N003 92.24(5) . . ?
N001 Fe01 N003 172.09(5) . . ?
N006 Fe01 N003 95.75(5) . . ?
N002 Fe01 N004 175.46(5) . . ?
N001 Fe01 N004 91.18(5) . . ?
N006 Fe01 N004 80.93(5) . . ?
N003 Fe01 N004 86.63(5) . . ?
N002 Fe01 N005 89.97(5) . . ?
N001 Fe01 N005 91.33(5) . . ?
N006 Fe01 N005 174.46(5) . . ?
N003 Fe01 N005 81.26(4) . . ?
N004 Fe01 N005 94.20(5) . . ?
C020 N005 C016 117.60(11) . . ?
C020 N005 Fe01 128.70(9) . . ?
C016 N005 Fe01 113.61(8) . . ?
C032 N006 C028 118.42(13) . . ?
C032 N006 Fe01 127.15(12) . . ?
C028 N006 Fe01 114.41(9) . . ?
C015 N003 C003 117.39(11) . . ?
C015 N003 Fe01 114.66(9) . . ?
C003 N003 Fe01 127.45(8) . . ?
C027 N004 C021 118.91(13) . . ?
C027 N004 Fe01 115.44(10) . . ?
C021 N004 Fe01 125.19(9) . . ?
C002 N002 Fe01 168.37(11) . . ?
C001 N001 Fe01 162.62(11) . . ?
N003 C015 C016 116.34(12) . . ?
N005 C016 C017 122.88(12) . . ?
N005 C016 C015 113.47(11) . . ?
C017 C016 C015 123.65(12) . . ?
C004 C003 C008 120.00(12) . . ?
C004 C003 N003 120.21(12) . . ?
C008 C003 N003 119.78(12) . . ?
C022 C021 C026 120.41(13) . . ?
C022 C021 N004 120.10(12) . . ?
C026 C021 N004 119.41(12) . . ?
C023 C024 C025 118.53(13) . . ?
C023 C024 C1B 125.3(4) . . ?
C025 C024 C1B 115.9(4) . . ?
C023 C024 C1A 118.0(4) . . ?
C025 C024 C1A 123.4(4) . . ?
C008 C007 C006 121.19(12) . . ?
C013 C012 C011 119.70(13) . . ?
C011 C010 C009 121.07(13) . . ?
C021 C022 C023 119.80(13) . . ?
C007 C008 C003 119.70(13) . . ?
C026 C025 C024 121.39(13) . . ?
N002 C002 S002 179.55(13) . . ?
C003 C004 C005 119.83(12) . . ?
N005 C020 C019 122.59(12) . . ?
C004 C005 C006 121.22(13) . . ?
C010 C009 C014 118.14(13) . . ?
C010 C009 C006 121.16(12) . . ?
C014 C009 C006 120.66(12) . . ?
C016 C017 C018 118.78(13) . . ?
C007 C006 C005 118.04(12) . . ?
C007 C006 C009 121.84(12) . . ?
C005 C006 C009 120.10(12) . . ?
C019 C018 C017 118.58(12) . . ?
N001 C001 S001 176.98(12) . . ?
C012 C011 C010 119.95(14) . . ?
C025 C026 C021 119.19(13) . . ?
N006 C028 C029 122.65(15) . . ?
N006 C028 C027 113.34(12) . . ?
C029 C028 C027 124.01(16) . . ?
C013 C014 C009 120.91(14) . . ?
C012 C013 C014 120.22(13) . . ?
C022 C023 C024 120.67(13) . . ?
N004 C027 C028 115.79(14) . . ?
C018 C019 C020 119.54(12) . . ?
N006 C032 C031 121.34(17) . . ?
C030 C031 C032 120.20(17) . . ?
C030 C029 C028 118.40(18) . . ?
C031 C030 C029 118.97(16) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 116.3(6) . . ?
C6A C1A C024 122.7(5) . . ?
C3A C2A C1A 120.0 . . ?
C4A C3A C2A 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 124.4(6) . . ?
C6B C1B C024 115.1(6) . . ?
C1B C2B C3B 120.0 . . ?
C4B C3B C2B 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 1.9295(13) . ?
Fe01 N001 1.9339(11) . ?
Fe01 N006 1.9429(11) . ?
Fe01 N003 1.9540(11) . ?
Fe01 N004 1.9540(12) . ?
Fe01 N005 1.9566(11) . ?
S002 C002 1.6255(15) . ?
S001 C001 1.6250(14) . ?
N005 C020 1.3316(16) . ?
N005 C016 1.3457(16) . ?
N006 C032 1.3326(19) . ?
N006 C028 1.345(2) . ?
N003 C015 1.2832(16) . ?
N003 C003 1.4248(15) . ?
N004 C027 1.2764(18) . ?
N004 C021 1.4209(17) . ?
N002 C002 1.153(2) . ?
N001 C001 1.1508(18) . ?
C015 C016 1.4399(17) . ?
C016 C017 1.3756(17) . ?
C003 C004 1.3757(19) . ?
C003 C008 1.3812(18) . ?
C021 C022 1.3773(19) . ?
C021 C026 1.3810(18) . ?
C024 C023 1.383(2) . ?
C024 C025 1.385(2) . ?
C024 C1B 1.480(6) . ?
C024 C1A 1.490(5) . ?
C007 C008 1.3811(18) . ?
C007 C006 1.385(2) . ?
C012 C013 1.376(2) . ?
C012 C011 1.377(2) . ?
C010 C011 1.3825(19) . ?
C010 C009 1.3846(19) . ?
C022 C023 1.379(2) . ?
C025 C026 1.3739(19) . ?
C004 C005 1.3791(18) . ?
C020 C019 1.3752(18) . ?
C005 C006 1.3873(18) . ?
C009 C014 1.3871(18) . ?
C009 C006 1.4763(17) . ?
C017 C018 1.3773(19) . ?
C018 C019 1.373(2) . ?
C028 C029 1.381(2) . ?
C028 C027 1.438(2) . ?
C014 C013 1.3794(19) . ?
C032 C031 1.382(2) . ?
C031 C030 1.363(3) . ?
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 . ?
