#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/22/2312204.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_2312204
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                 115.8262(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1908(2)
_cell_length_b                   12.25680(10)
_cell_length_c                   16.9166(2)
_cell_measurement_reflns_used    17990
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.948
_cell_measurement_theta_min      1.89
_cell_volume                     3208.39(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.63582
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.938
_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            23864
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        22.426
_diffrn_reflns_theta_max         25.080
_diffrn_reflns_theta_min         1.896
_exptl_absorpt_coefficient_mu    0.469
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0002(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   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7472
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.596
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0555P)²+1.1167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6997
_reflns_number_total             7472
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_108K.cif
_cod_data_source_block           SC2_108K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_cell_volume        3208.38(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312204
_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 0.75567(2) 0.29069(2) 0.81301(2) 0.02146(7) Uani 1 1 d . . . . .
S002 S 0.54585(2) 0.33264(3) 0.91720(2) 0.02719(9) Uani 1 1 d . . . . .
S001 S 0.94761(2) 0.13785(3) 1.07765(2) 0.03060(10) Uani 1 1 d . . . . .
N005 N 0.71421(7) 0.13998(9) 0.79411(7) 0.0220(2) Uani 1 1 d . . . . .
N006 N 0.79992(8) 0.43834(9) 0.82252(8) 0.0276(2) Uani 1 1 d . . . . .
N003 N 0.67015(7) 0.30330(9) 0.69074(7) 0.0228(2) Uani 1 1 d . . . . .
N004 N 0.84084(7) 0.26609(9) 0.76750(7) 0.0241(2) Uani 1 1 d . . . . .
N002 N 0.67187(8) 0.32696(10) 0.85596(8) 0.0276(2) Uani 1 1 d . . . . .
N001 N 0.84010(8) 0.25690(9) 0.93105(8) 0.0261(2) Uani 1 1 d . . . . .
C015 C 0.63598(9) 0.21262(10) 0.65422(9) 0.0242(3) Uani 1 1 d . . . . .
H015 H 0.598022 0.208377 0.594902 0.029 Uiso 1 1 calc R U . . .
C016 C 0.65956(9) 0.11781(10) 0.70998(9) 0.0232(3) Uani 1 1 d . . . . .
C003 C 0.65022(9) 0.39741(10) 0.63616(9) 0.0235(3) Uani 1 1 d . . . . .
C021 C 0.85248(9) 0.16653(11) 0.73102(9) 0.0246(3) Uani 1 1 d . . . . .
C024 C 0.86518(9) -0.03108(11) 0.65819(9) 0.0266(3) Uani 1 1 d D . . . .
C007 C 0.60237(9) 0.58250(11) 0.60772(9) 0.0263(3) Uani 1 1 d . . . . .
H007 H 0.582658 0.645179 0.624191 0.032 Uiso 1 1 calc R U . . .
C012 C 0.57081(10) 0.86622(12) 0.37184(10) 0.0308(3) Uani 1 1 d . . . . .
H012 H 0.563190 0.928169 0.337500 0.037 Uiso 1 1 calc R U . . .
C010 C 0.56173(9) 0.67291(11) 0.38437(9) 0.0267(3) Uani 1 1 d . . . . .
H010 H 0.547390 0.604777 0.357693 0.032 Uiso 1 1 calc R U . . .
C022 C 0.83355(10) 0.16060(11) 0.64307(9) 0.0278(3) Uani 1 1 d . . . . .
H022 H 0.816176 0.222749 0.608145 0.033 Uiso 1 1 calc R U . . .
C008 C 0.62216(9) 0.49142(11) 0.66092(9) 0.0254(3) Uani 1 1 d . . . . .
H008 H 0.616648 0.493272 0.713208 0.030 Uiso 1 1 calc R U . . .
C025 C 0.88375(9) -0.02311(11) 0.74631(9) 0.0274(3) Uani 1 1 d . . . . .
H025 H 0.900035 -0.085395 0.781153 0.033 Uiso 1 1 calc R U . . .
C002 C 0.61979(9) 0.32939(10) 0.88177(8) 0.0241(3) Uani 1 1 d . . . . .
C004 C 0.65824(9) 0.39500(11) 0.55872(9) 0.0260(3) Uani 1 1 d . . . . .
H004 H 0.676793 0.331720 0.541784 0.031 Uiso 1 1 calc R U . . .
C020 C 0.73636(9) 0.05804(11) 0.85144(9) 0.0255(3) Uani 1 1 d . . . . .
H020 H 0.772307 0.072438 0.910159 0.031 Uiso 1 1 calc R U . . .
C005 C 0.63869(9) 0.48667(11) 0.50626(9) 0.0270(3) Uani 1 1 d . . . . .
H005 H 0.643965 0.484320 0.453862 0.032 Uiso 1 1 calc R U . . .
C009 C 0.59478(9) 0.68053(11) 0.47484(9) 0.0246(3) Uani 1 1 d . . . . .
C017 C 0.62878(9) 0.01470(11) 0.68135(9) 0.0279(3) Uani 1 1 d . . . . .
H017 H 0.591476 0.002213 0.622686 0.034 Uiso 1 1 calc R U . . .
C006 C 0.61136(9) 0.58218(10) 0.53013(9) 0.0246(3) Uani 1 1 d . . . . .
C018 C 0.65405(10) -0.06975(11) 0.74088(10) 0.0297(3) Uani 1 1 d . . . . .
H018 H 0.634948 -0.140540 0.723118 0.036 Uiso 1 1 calc R U . . .
C001 C 0.88544(9) 0.21002(10) 0.99303(9) 0.0243(3) Uani 1 1 d . . . . .
C011 C 0.54967(10) 0.76484(12) 0.33303(10) 0.0297(3) Uani 1 1 d . . . . .
H011 H 0.527294 0.758284 0.272319 0.036 Uiso 1 1 calc R U . . .
C026 C 0.87864(9) 0.07467(11) 0.78337(9) 0.0262(3) Uani 1 1 d . . . . .
H026 H 0.892617 0.078993 0.842931 0.031 Uiso 1 1 calc R U . . .
C028 C 0.86227(10) 0.45013(12) 0.79535(10) 0.0317(3) Uani 1 1 d . . . . .
C014 C 0.61508(10) 0.78331(11) 0.51278(10) 0.0294(3) Uani 1 1 d . . . . .
H014 H 0.636927 0.790343 0.573408 0.035 Uiso 1 1 calc R U . . .
C013 C 0.60325(10) 0.87533(11) 0.46164(10) 0.0322(3) Uani 1 1 d . . . . .
H013 H 0.617254 0.943671 0.487999 0.039 Uiso 1 1 calc R U . . .
C023 C 0.84046(10) 0.06240(12) 0.60718(10) 0.0295(3) Uani 1 1 d . . . . .
H023 H 0.828407 0.058771 0.548049 0.035 Uiso 1 1 calc R U . . .
C027 C 0.88155(10) 0.35080(12) 0.76236(10) 0.0299(3) Uani 1 1 d . . . . .
H027 H 0.921259 0.348391 0.738712 0.036 Uiso 1 1 calc R U . . .
C019 C 0.70807(9) -0.04725(11) 0.82708(9) 0.0279(3) Uani 1 1 d . . . . .
H019 H 0.725447 -0.102732 0.868737 0.034 Uiso 1 1 calc R U . . .
C032 C 0.77644(11) 0.52546(12) 0.85397(10) 0.0349(3) Uani 1 1 d . . . . .
H032 H 0.733795 0.518293 0.873485 0.042 Uiso 1 1 calc R U . . .
C031 C 0.81411(13) 0.62639(13) 0.85826(12) 0.0455(4) Uani 1 1 d . . . . .
H031 H 0.795502 0.686597 0.878833 0.055 Uiso 1 1 calc R U . . .
C029 C 0.90321(13) 0.54850(13) 0.79975(12) 0.0432(4) Uani 1 1 d . . . . .
H029 H 0.946522 0.554138 0.781030 0.052 Uiso 1 1 calc R U . . .
C030 C 0.87855(14) 0.63765(13) 0.83232(13) 0.0503(5) Uani 1 1 d . . . . .
H030 H 0.905346 0.704775 0.836660 0.060 Uiso 1 1 calc R U . . .
C1A C 0.8664(7) -0.1364(5) 0.6148(7) 0.0245(12) Uani 0.56(3) 1 d DG . P A 1
C2A C 0.8275(7) -0.2256(7) 0.6338(5) 0.0357(13) Uani 0.56(3) 1 d G . P A 1
H2A H 0.793971 -0.215707 0.663944 0.043 Uiso 0.56(3) 1 calc R U P A 1
C3A C 0.8388(7) -0.3296(5) 0.6077(6) 0.0434(14) Uani 0.56(3) 1 d G . P A 1
H3A H 0.812812 -0.389286 0.620380 0.052 Uiso 0.56(3) 1 calc R U P A 1
C4A C 0.8890(7) -0.3444(6) 0.5626(7) 0.0381(15) Uani 0.56(3) 1 d G . P A 1
H4A H 0.896529 -0.414008 0.545089 0.046 Uiso 0.56(3) 1 calc R U P A 1
C5A C 0.9278(6) -0.2552(8) 0.5435(5) 0.0357(14) Uani 0.56(3) 1 d G . P A 1
H5A H 0.961405 -0.265151 0.513360 0.043 Uiso 0.56(3) 1 calc R U P A 1
C6A C 0.9166(7) -0.1512(6) 0.5696(6) 0.0307(11) Uani 0.56(3) 1 d G . P A 1
H6A H 0.942565 -0.091570 0.556923 0.037 Uiso 0.56(3) 1 calc R U P A 1
C1B C 0.8824(8) -0.1378(6) 0.6290(8) 0.0239(13) Uani 0.44(3) 1 d DG . P A 2
C2B C 0.8461(8) -0.2351(8) 0.6389(6) 0.0266(14) Uani 0.44(3) 1 d G . P A 2
H2B H 0.814907 -0.236793 0.672145 0.032 Uiso 0.44(3) 1 calc R U P A 2
C3B C 0.8563(9) -0.3298(6) 0.5993(7) 0.0375(17) Uani 0.44(3) 1 d G . P A 2
H3B H 0.832046 -0.394904 0.605983 0.045 Uiso 0.44(3) 1 calc R U P A 2
C4B C 0.9029(8) -0.3272(9) 0.5497(7) 0.0371(19) Uani 0.44(3) 1 d G . P A 2
H4B H 0.909787 -0.390616 0.523174 0.045 Uiso 0.44(3) 1 calc R U P A 2
C5B C 0.9392(8) -0.2299(12) 0.5397(7) 0.0421(17) Uani 0.44(3) 1 d G . P A 2
H5B H 0.970389 -0.228217 0.506525 0.051 Uiso 0.44(3) 1 calc R U P A 2
C6B C 0.9290(8) -0.1352(9) 0.5794(8) 0.0378(17) Uani 0.44(3) 1 d G . P A 2
H6B H 0.953253 -0.070106 0.572687 0.045 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
N002 Fe01 N001 90.47(5) . . ?
N002 Fe01 N006 94.82(5) . . ?
N001 Fe01 N006 91.34(5) . . ?
N002 Fe01 N004 175.50(5) . . ?
N001 Fe01 N004 91.13(5) . . ?
N006 Fe01 N004 80.94(5) . . ?
N002 Fe01 N003 92.27(5) . . ?
N001 Fe01 N003 172.12(5) . . ?
N006 Fe01 N003 95.79(5) . . ?
N004 Fe01 N003 86.70(5) . . ?
N002 Fe01 N005 90.03(5) . . ?
N001 Fe01 N005 91.30(5) . . ?
N006 Fe01 N005 174.46(5) . . ?
N004 Fe01 N005 94.14(5) . . ?
N003 Fe01 N005 81.31(5) . . ?
C020 N005 C016 117.62(11) . . ?
C020 N005 Fe01 128.70(9) . . ?
C016 N005 Fe01 113.57(9) . . ?
C032 N006 C028 118.40(13) . . ?
C032 N006 Fe01 127.17(12) . . ?
C028 N006 Fe01 114.41(9) . . ?
C015 N003 C003 117.36(11) . . ?
C015 N003 Fe01 114.64(9) . . ?
C003 N003 Fe01 127.50(9) . . ?
C027 N004 C021 118.95(13) . . ?
C027 N004 Fe01 115.42(10) . . ?
C021 N004 Fe01 125.17(9) . . ?
C002 N002 Fe01 168.13(11) . . ?
C001 N001 Fe01 162.40(11) . . ?
N003 C015 C016 116.41(12) . . ?
N005 C016 C017 122.81(12) . . ?
N005 C016 C015 113.39(11) . . ?
C017 C016 C015 123.80(12) . . ?
C004 C003 C008 119.95(12) . . ?
C004 C003 N003 120.30(12) . . ?
C008 C003 N003 119.74(12) . . ?
C022 C021 C026 120.44(13) . . ?
C022 C021 N004 120.15(12) . . ?
C026 C021 N004 119.33(12) . . ?
C023 C024 C025 118.45(13) . . ?
C023 C024 C1B 125.3(5) . . ?
C025 C024 C1B 116.0(5) . . ?
C023 C024 C1A 118.4(4) . . ?
C025 C024 C1A 123.1(4) . . ?
C008 C007 C006 121.15(13) . . ?
C013 C012 C011 119.68(13) . . ?
C011 C010 C009 121.12(13) . . ?
C023 C022 C021 119.78(13) . . ?
C007 C008 C003 119.73(13) . . ?
C026 C025 C024 121.49(13) . . ?
N002 C002 S002 179.48(13) . . ?
C003 C004 C005 119.83(13) . . ?
N005 C020 C019 122.49(13) . . ?
C004 C005 C006 121.28(13) . . ?
C010 C009 C014 118.16(13) . . ?
C010 C009 C006 121.24(12) . . ?
C014 C009 C006 120.55(13) . . ?
C016 C017 C018 118.91(13) . . ?
C005 C006 C007 118.03(12) . . ?
C005 C006 C009 120.13(13) . . ?
C007 C006 C009 121.82(12) . . ?
C019 C018 C017 118.56(13) . . ?
N001 C001 S001 176.96(13) . . ?
C012 C011 C010 119.96(14) . . ?
C025 C026 C021 119.12(13) . . ?
N006 C028 C029 122.56(15) . . ?
N006 C028 C027 113.24(12) . . ?
C029 C028 C027 124.20(16) . . ?
C013 C014 C009 120.85(14) . . ?
C012 C013 C014 120.22(14) . . ?
C022 C023 C024 120.71(13) . . ?
N004 C027 C028 115.89(14) . . ?
C018 C019 C020 119.56(13) . . ?
N006 C032 C031 121.44(17) . . ?
C030 C031 C032 120.03(17) . . ?
C030 C029 C028 118.53(18) . . ?
C031 C030 C029 119.00(16) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 117.1(5) . . ?
C6A C1A C024 121.9(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 123.7(6) . . ?
C6B C1B C024 115.8(7) . . ?
C3B C2B C1B 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 1.9268(13) . ?
Fe01 N001 1.9340(12) . ?
Fe01 N006 1.9424(12) . ?
Fe01 N004 1.9516(12) . ?
Fe01 N003 1.9531(11) . ?
Fe01 N005 1.9555(11) . ?
S002 C002 1.6248(15) . ?
S001 C001 1.6251(14) . ?
N005 C020 1.3313(17) . ?
N005 C016 1.3479(17) . ?
N006 C032 1.3317(19) . ?
N006 C028 1.345(2) . ?
N003 C015 1.2828(16) . ?
N003 C003 1.4230(16) . ?
N004 C027 1.2761(18) . ?
N004 C021 1.4206(17) . ?
N002 C002 1.155(2) . ?
N001 C001 1.1510(18) . ?
C015 C016 1.4393(17) . ?
C016 C017 1.3741(18) . ?
C003 C004 1.376(2) . ?
C003 C008 1.3827(18) . ?
C021 C022 1.379(2) . ?
C021 C026 1.3809(18) . ?
C024 C023 1.385(2) . ?
C024 C025 1.385(2) . ?
C024 C1B 1.473(6) . ?
C024 C1A 1.490(5) . ?
C007 C008 1.3803(18) . ?
C007 C006 1.387(2) . ?
C012 C013 1.376(2) . ?
C012 C011 1.378(2) . ?
C010 C011 1.3821(19) . ?
C010 C009 1.3841(19) . ?
C022 C023 1.376(2) . ?
C025 C026 1.3729(19) . ?
C004 C005 1.3795(18) . ?
C020 C019 1.3774(18) . ?
C005 C006 1.3854(18) . ?
C009 C014 1.3877(19) . ?
C009 C006 1.4755(18) . ?
C017 C018 1.3761(19) . ?
C018 C019 1.373(2) . ?
C028 C029 1.382(2) . ?
C028 C027 1.437(2) . ?
C014 C013 1.381(2) . ?
C032 C031 1.384(2) . ?
C031 C030 1.365(3) . ?
C029 C030 1.371(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 . ?
