#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/22/2312205.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_2312205
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                 115.7907(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2287(2)
_cell_length_b                   12.44040(10)
_cell_length_c                   17.1874(2)
_cell_measurement_reflns_used    12432
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.63
_cell_measurement_theta_min      1.87
_cell_volume                     3316.86(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 0.939
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.63582
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.971
_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            24940
_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         1.877
_exptl_absorpt_coefficient_mu    0.453
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0088(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   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7743
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0389
_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)+(0.0534P)²+0.8826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6848
_reflns_number_total             7743
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_219K.cif
_cod_data_source_block           SC2_219K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312205
_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 0.75823(2) 0.30222(2) 0.82295(2) 0.04759(9) Uani 1 1 d . . . . .
S002 S 0.54542(3) 0.34070(4) 0.92108(3) 0.05960(13) Uani 1 1 d . . . . .
S001 S 0.95123(4) 0.11862(4) 1.07105(4) 0.06756(15) Uani 1 1 d . . . . .
N005 N 0.71134(9) 0.14301(11) 0.79386(8) 0.0434(3) Uani 1 1 d . . . . .
N006 N 0.80972(12) 0.45420(13) 0.82136(10) 0.0628(4) Uani 1 1 d . . . . .
N003 N 0.66801(9) 0.30966(10) 0.68823(9) 0.0438(3) Uani 1 1 d . . . . .
N004 N 0.84727(9) 0.27340(11) 0.76650(8) 0.0450(3) Uani 1 1 d . . . . .
N002 N 0.67119(13) 0.3569(2) 0.86425(13) 0.0809(6) Uani 1 1 d . . . . .
N001 N 0.84637(11) 0.25571(14) 0.94212(11) 0.0594(4) Uani 1 1 d . . . . .
C015 C 0.63899(11) 0.21867(14) 0.65500(11) 0.0477(3) Uani 1 1 d . . . . .
H015 H 0.603832 0.212450 0.596071 0.057 Uiso 1 1 calc R U . . .
C016 C 0.66137(10) 0.12466(13) 0.71008(10) 0.0451(3) Uani 1 1 d . . . . .
C003 C 0.64827(10) 0.39992(13) 0.63260(10) 0.0447(3) Uani 1 1 d . . . . .
C021 C 0.85711(10) 0.17587(13) 0.72970(11) 0.0445(3) Uani 1 1 d . . . . .
C024 C 0.86593(11) -0.01924(14) 0.65624(11) 0.0499(4) Uani 1 1 d D . . . .
C007 C 0.60358(12) 0.58309(14) 0.60318(12) 0.0521(4) Uani 1 1 d . . . . .
H007 H 0.585725 0.646213 0.619493 0.063 Uiso 1 1 calc R U . . .
C012 C 0.56910(15) 0.85508(17) 0.36569(15) 0.0674(5) Uani 1 1 d . . . . .
H012 H 0.561771 0.915131 0.330951 0.081 Uiso 1 1 calc R U . . .
C010 C 0.55998(12) 0.66582(16) 0.38086(12) 0.0549(4) Uani 1 1 d . . . . .
H010 H 0.545638 0.598190 0.355515 0.066 Uiso 1 1 calc R U . . .
C022 C 0.83884(12) 0.17014(15) 0.64318(11) 0.0515(4) Uani 1 1 d . . . . .
H022 H 0.823248 0.231841 0.609266 0.062 Uiso 1 1 calc R U . . .
C008 C 0.62332(11) 0.49487(14) 0.65665(11) 0.0504(4) Uani 1 1 d . . . . .
H008 H 0.619856 0.499212 0.709062 0.060 Uiso 1 1 calc R U . . .
C025 C 0.88341(11) -0.01215(14) 0.74281(11) 0.0498(4) Uani 1 1 d . . . . .
H025 H 0.897977 -0.073979 0.776582 0.060 Uiso 1 1 calc R U . . .
C002 C 0.61902(13) 0.34961(16) 0.88793(11) 0.0552(4) Uani 1 1 d . . . . .
C004 C 0.65427(12) 0.39497(14) 0.55555(11) 0.0504(4) Uani 1 1 d . . . . .
H004 H 0.671327 0.331442 0.538973 0.060 Uiso 1 1 calc R U . . .
C020 C 0.73192(11) 0.05978(14) 0.84742(11) 0.0502(4) Uani 1 1 d . . . . .
H020 H 0.765714 0.071837 0.905988 0.060 Uiso 1 1 calc R U . . .
C005 C 0.63514(12) 0.48365(14) 0.50307(12) 0.0523(4) Uani 1 1 d . . . . .
H005 H 0.639297 0.479201 0.451006 0.063 Uiso 1 1 calc R U . . .
C009 C 0.59305(11) 0.67525(14) 0.46963(12) 0.0493(4) Uani 1 1 d . . . . .
C017 C 0.63270(13) 0.02356(15) 0.67858(12) 0.0583(4) Uani 1 1 d . . . . .
H017 H 0.598106 0.013035 0.619958 0.070 Uiso 1 1 calc R U . . .
C006 C 0.60976(11) 0.57970(13) 0.52573(11) 0.0477(3) Uani 1 1 d . . . . .
C018 C 0.65580(14) -0.06173(15) 0.73482(14) 0.0627(5) Uani 1 1 d . . . . .
H018 H 0.637717 -0.131017 0.714845 0.075 Uiso 1 1 calc R U . . .
C001 C 0.89055(12) 0.19995(14) 0.99658(11) 0.0498(4) Uani 1 1 d . . . . .
C011 C 0.54789(13) 0.75500(17) 0.32926(14) 0.0622(5) Uani 1 1 d . . . . .
H011 H 0.525280 0.747211 0.269603 0.075 Uiso 1 1 calc R U . . .
C026 C 0.87961(11) 0.08422(14) 0.77948(10) 0.0470(3) Uani 1 1 d . . . . .
H026 H 0.892186 0.087718 0.837806 0.056 Uiso 1 1 calc R U . . .
C028 C 0.86697(13) 0.45888(15) 0.78812(13) 0.0607(5) Uani 1 1 d . . . . .
C014 C 0.61279(14) 0.77743(15) 0.50467(14) 0.0620(5) Uani 1 1 d . . . . .
H014 H 0.634411 0.786211 0.564168 0.074 Uiso 1 1 calc R U . . .
C013 C 0.60099(17) 0.86628(16) 0.45300(16) 0.0706(6) Uani 1 1 d . . . . .
H013 H 0.614835 0.934240 0.477793 0.085 Uiso 1 1 calc R U . . .
C023 C 0.84373(13) 0.07328(15) 0.60730(11) 0.0550(4) Uani 1 1 d . . . . .
H023 H 0.831889 0.070059 0.549145 0.066 Uiso 1 1 calc R U . . .
C027 C 0.88266(12) 0.35810(15) 0.75590(12) 0.0548(4) Uani 1 1 d . . . . .
H027 H 0.918144 0.355229 0.727813 0.066 Uiso 1 1 calc R U . . .
C019 C 0.70562(13) -0.04314(15) 0.82030(13) 0.0570(4) Uani 1 1 d . . . . .
H019 H 0.721603 -0.099489 0.859767 0.068 Uiso 1 1 calc R U . . .
C032 C 0.7919(2) 0.5454(2) 0.85166(15) 0.0905(9) Uani 1 1 d . . . . .
H032 H 0.752010 0.544262 0.874694 0.109 Uiso 1 1 calc R U . . .
C031 C 0.8318(3) 0.6417(2) 0.8494(2) 0.1182(14) Uani 1 1 d . . . . .
H031 H 0.817894 0.704581 0.869784 0.142 Uiso 1 1 calc R U . . .
C029 C 0.9090(2) 0.55201(19) 0.78512(19) 0.0903(8) Uani 1 1 d . . . . .
H029 H 0.948652 0.552107 0.761775 0.108 Uiso 1 1 calc R U . . .
C030 C 0.8911(3) 0.6436(2) 0.8172(3) 0.1180(13) Uani 1 1 d . . . . .
H030 H 0.919304 0.707245 0.817076 0.142 Uiso 1 1 calc R U . . .
C1A C 0.8711(7) -0.1253(5) 0.6192(6) 0.057(2) Uani 0.54(3) 1 d DG . P A 1
C2A C 0.8258(7) -0.2104(7) 0.6323(7) 0.079(2) Uani 0.54(3) 1 d G . P A 1
H2A H 0.791384 -0.198910 0.660781 0.095 Uiso 0.54(3) 1 calc R U P A 1
C3A C 0.8320(8) -0.3126(5) 0.6028(8) 0.091(2) Uani 0.54(3) 1 d G . P A 1
H3A H 0.801731 -0.369509 0.611577 0.109 Uiso 0.54(3) 1 calc R U P A 1
C4A C 0.8835(8) -0.3297(7) 0.5602(7) 0.082(3) Uani 0.54(3) 1 d G . P A 1
H4A H 0.887644 -0.398107 0.540515 0.098 Uiso 0.54(3) 1 calc R U P A 1
C5A C 0.9288(7) -0.2446(11) 0.5471(7) 0.078(2) Uani 0.54(3) 1 d G . P A 1
H5A H 0.963209 -0.256107 0.518655 0.093 Uiso 0.54(3) 1 calc R U P A 1
C6A C 0.9226(6) -0.1424(9) 0.5766(7) 0.0676(17) Uani 0.54(3) 1 d G . P A 1
H6A H 0.952864 -0.085508 0.567858 0.081 Uiso 0.54(3) 1 calc R U P A 1
C1B C 0.8763(9) -0.1202(7) 0.6186(8) 0.065(3) Uani 0.46(3) 1 d DG . P A 2
C2B C 0.8441(11) -0.2182(8) 0.6304(7) 0.076(2) Uani 0.46(3) 1 d G . P A 2
H2B H 0.812068 -0.221370 0.662164 0.091 Uiso 0.46(3) 1 calc R U P A 2
C3B C 0.8597(13) -0.3113(6) 0.5949(7) 0.086(3) Uani 0.46(3) 1 d G . P A 2
H3B H 0.838147 -0.376827 0.602791 0.104 Uiso 0.46(3) 1 calc R U P A 2
C4B C 0.9075(11) -0.3065(10) 0.5474(6) 0.084(3) Uani 0.46(3) 1 d G . P A 2
H4B H 0.917996 -0.368841 0.523629 0.101 Uiso 0.46(3) 1 calc R U P A 2
C5B C 0.9398(8) -0.2086(14) 0.5356(8) 0.082(3) Uani 0.46(3) 1 d G . P A 2
H5B H 0.971766 -0.205398 0.503839 0.099 Uiso 0.46(3) 1 calc R U P A 2
C6B C 0.9241(8) -0.1155(11) 0.5711(9) 0.075(2) Uani 0.46(3) 1 d G . P A 2
H6B H 0.945687 -0.049940 0.563211 0.090 Uiso 0.46(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 94.85(7) . . ?
N001 Fe01 N006 97.77(7) . . ?
N002 Fe01 N006 94.79(9) . . ?
N001 Fe01 N005 90.73(6) . . ?
N002 Fe01 N005 97.57(8) . . ?
N006 Fe01 N005 164.35(6) . . ?
N001 Fe01 N003 165.35(6) . . ?
N002 Fe01 N003 93.67(7) . . ?
N006 Fe01 N003 93.37(6) . . ?
N005 Fe01 N003 76.34(5) . . ?
N001 Fe01 N004 92.28(6) . . ?
N002 Fe01 N004 169.04(8) . . ?
N006 Fe01 N004 75.97(6) . . ?
N005 Fe01 N004 90.64(5) . . ?
N003 Fe01 N004 81.18(5) . . ?
C020 N005 C016 117.79(14) . . ?
C020 N005 Fe01 127.40(11) . . ?
C016 N005 Fe01 114.53(10) . . ?
C032 N006 C028 117.8(2) . . ?
C032 N006 Fe01 126.1(2) . . ?
C028 N006 Fe01 116.09(13) . . ?
C015 N003 C003 118.14(14) . . ?
C015 N003 Fe01 113.81(11) . . ?
C003 N003 Fe01 127.41(10) . . ?
C027 N004 C021 119.35(16) . . ?
C027 N004 Fe01 113.81(12) . . ?
C021 N004 Fe01 125.98(11) . . ?
C002 N002 Fe01 155.9(2) . . ?
C001 N001 Fe01 159.05(16) . . ?
N003 C015 C016 119.08(15) . . ?
N005 C016 C017 122.24(15) . . ?
N005 C016 C015 115.46(14) . . ?
C017 C016 C015 122.30(15) . . ?
C004 C003 C008 119.40(15) . . ?
C004 C003 N003 121.21(14) . . ?
C008 C003 N003 119.39(15) . . ?
C026 C021 C022 119.81(16) . . ?
C026 C021 N004 119.32(15) . . ?
C022 C021 N004 120.73(15) . . ?
C023 C024 C025 118.35(16) . . ?
C023 C024 C1B 120.2(5) . . ?
C025 C024 C1B 121.3(5) . . ?
C023 C024 C1A 122.2(4) . . ?
C025 C024 C1A 119.4(4) . . ?
C008 C007 C006 121.27(16) . . ?
C013 C012 C011 119.73(19) . . ?
C011 C010 C009 121.08(19) . . ?
C023 C022 C021 119.94(16) . . ?
C007 C008 C003 120.09(16) . . ?
C026 C025 C024 121.21(16) . . ?
N002 C002 S002 179.4(2) . . ?
C005 C004 C003 120.03(16) . . ?
N005 C020 C019 122.96(16) . . ?
C004 C005 C006 121.61(16) . . ?
C010 C009 C014 117.62(17) . . ?
C010 C009 C006 121.45(16) . . ?
C014 C009 C006 120.90(17) . . ?
C018 C017 C016 119.07(17) . . ?
C007 C006 C005 117.60(15) . . ?
C007 C006 C009 121.97(15) . . ?
C005 C006 C009 120.40(16) . . ?
C019 C018 C017 118.85(17) . . ?
N001 C001 S001 178.24(18) . . ?
C012 C011 C010 120.1(2) . . ?
C025 C026 C021 119.75(15) . . ?
N006 C028 C029 123.3(2) . . ?
N006 C028 C027 114.94(17) . . ?
C029 C028 C027 121.7(2) . . ?
C013 C014 C009 121.2(2) . . ?
C012 C013 C014 120.3(2) . . ?
C022 C023 C024 120.93(16) . . ?
N004 C027 C028 118.96(18) . . ?
C018 C019 C020 119.07(17) . . ?
N006 C032 C031 121.3(3) . . ?
C030 C031 C032 119.7(3) . . ?
C030 C029 C028 118.2(3) . . ?
C031 C030 C029 119.7(3) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 117.7(6) . . ?
C6A C1A C024 122.2(6) . . ?
C3A C2A C1A 120.0 . . ?
C2A C3A C4A 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 123.8(7) . . ?
C6B C1B C024 116.2(7) . . ?
C1B C2B C3B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C5B C4B C3B 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 2.0321(16) . ?
Fe01 N002 2.035(2) . ?
Fe01 N006 2.0937(19) . ?
Fe01 N005 2.1151(13) . ?
Fe01 N003 2.1575(14) . ?
Fe01 N004 2.1723(15) . ?
S002 C002 1.604(2) . ?
S001 C001 1.6095(19) . ?
N005 C020 1.327(2) . ?
N005 C016 1.337(2) . ?
N006 C032 1.338(3) . ?
N006 C028 1.339(3) . ?
N003 C015 1.268(2) . ?
N003 C003 1.417(2) . ?
N004 C027 1.270(2) . ?
N004 C021 1.412(2) . ?
N002 C002 1.140(3) . ?
N001 C001 1.147(2) . ?
C015 C016 1.447(2) . ?
C016 C017 1.374(2) . ?
C003 C004 1.374(2) . ?
C003 C008 1.380(2) . ?
C021 C026 1.376(2) . ?
C021 C022 1.381(2) . ?
C024 C023 1.378(3) . ?
C024 C025 1.387(2) . ?
C024 C1B 1.460(7) . ?
C024 C1A 1.484(5) . ?
C007 C008 1.376(2) . ?
C007 C006 1.382(3) . ?
C012 C013 1.362(3) . ?
C012 C011 1.370(3) . ?
C010 C011 1.378(3) . ?
C010 C009 1.382(3) . ?
C022 C023 1.373(3) . ?
C025 C026 1.369(2) . ?
C004 C005 1.371(2) . ?
C020 C019 1.370(2) . ?
C005 C006 1.385(2) . ?
C009 C014 1.384(3) . ?
C009 C006 1.478(2) . ?
C017 C018 1.372(3) . ?
C018 C019 1.361(3) . ?
C028 C029 1.379(3) . ?
C028 C027 1.443(3) . ?
C014 C013 1.376(3) . ?
C032 C031 1.391(5) . ?
C031 C030 1.357(6) . ?
C029 C030 1.358(5) . ?
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 . ?
