#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/22/2312207.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_2312207
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                 115.7525(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3242(2)
_cell_length_b                   12.48050(10)
_cell_length_c                   17.2409(2)
_cell_measurement_reflns_used    10500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5040
_cell_measurement_theta_min      1.857
_cell_volume                     3357.49(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_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  0.0311
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.970
_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            25211
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        22.426
_diffrn_reflns_theta_max         25.079
_diffrn_reflns_theta_min         1.869
_exptl_absorpt_coefficient_mu    0.448
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0078(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   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7832
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0382
_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)+(0.0598P)²+0.5293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1160
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6717
_reflns_number_total             7832
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_264K.cif
_cod_data_source_block           SC2_264K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312207
_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 0.75902(2) 0.30345(2) 0.82553(2) 0.05542(10) Uani 1 1 d . . . . .
S002 S 0.54547(4) 0.34292(5) 0.92185(3) 0.07534(15) Uani 1 1 d . . . . .
S001 S 0.95226(4) 0.11462(5) 1.07032(4) 0.08229(16) Uani 1 1 d . . . . .
N005 N 0.71076(9) 0.14254(11) 0.79369(8) 0.0551(3) Uani 1 1 d . . . . .
N006 N 0.81105(12) 0.45688(12) 0.82163(10) 0.0702(4) Uani 1 1 d . . . . .
N003 N 0.66759(9) 0.31057(10) 0.68789(9) 0.0550(3) Uani 1 1 d . . . . .
N004 N 0.84805(9) 0.27527(11) 0.76593(8) 0.0547(3) Uani 1 1 d . . . . .
N002 N 0.67199(13) 0.36062(17) 0.86684(12) 0.0844(5) Uani 1 1 d . . . . .
N001 N 0.84791(11) 0.25369(14) 0.94460(10) 0.0699(4) Uani 1 1 d . . . . .
C015 C 0.63984(11) 0.21953(14) 0.65545(11) 0.0599(4) Uani 1 1 d . . . . .
H015 H 0.605417 0.213022 0.596637 0.072 Uiso 1 1 calc R U . . .
C016 C 0.66176(11) 0.12555(13) 0.71000(11) 0.0569(3) Uani 1 1 d . . . . .
C003 C 0.64804(11) 0.39995(13) 0.63182(10) 0.0557(3) Uani 1 1 d . . . . .
C021 C 0.85766(11) 0.17804(13) 0.72875(11) 0.0548(3) Uani 1 1 d . . . . .
C024 C 0.86643(11) -0.01594(14) 0.65547(11) 0.0615(4) Uani 1 1 d D . . . .
C007 C 0.60425(13) 0.58253(14) 0.60246(12) 0.0658(4) Uani 1 1 d . . . . .
H007 H 0.586784 0.645653 0.618753 0.079 Uiso 1 1 calc R U . . .
C012 C 0.56862(16) 0.85259(18) 0.36489(16) 0.0847(6) Uani 1 1 d . . . . .
H012 H 0.561280 0.912252 0.330054 0.102 Uiso 1 1 calc R U . . .
C010 C 0.55984(13) 0.66433(17) 0.38095(13) 0.0689(4) Uani 1 1 d . . . . .
H010 H 0.545399 0.596838 0.355880 0.083 Uiso 1 1 calc R U . . .
C022 C 0.83926(12) 0.17254(15) 0.64249(11) 0.0624(4) Uani 1 1 d . . . . .
H022 H 0.823407 0.234068 0.608734 0.075 Uiso 1 1 calc R U . . .
C008 C 0.62389(12) 0.49498(14) 0.65598(11) 0.0631(4) Uani 1 1 d . . . . .
H008 H 0.620911 0.499732 0.708449 0.076 Uiso 1 1 calc R U . . .
C025 C 0.88387(11) -0.00896(14) 0.74152(11) 0.0615(4) Uani 1 1 d . . . . .
H025 H 0.898755 -0.070535 0.775246 0.074 Uiso 1 1 calc R U . . .
C002 C 0.61934(13) 0.35267(14) 0.88984(11) 0.0628(4) Uani 1 1 d . . . . .
C004 C 0.65333(12) 0.39468(14) 0.55523(11) 0.0633(4) Uani 1 1 d . . . . .
H004 H 0.669653 0.330985 0.538573 0.076 Uiso 1 1 calc R U . . .
C020 C 0.73092(12) 0.05871(14) 0.84621(11) 0.0632(4) Uani 1 1 d . . . . .
H020 H 0.764263 0.069949 0.904731 0.076 Uiso 1 1 calc R U . . .
C005 C 0.63475(13) 0.48269(14) 0.50273(12) 0.0648(4) Uani 1 1 d . . . . .
H005 H 0.638929 0.477741 0.450867 0.078 Uiso 1 1 calc R U . . .
C009 C 0.59326(12) 0.67395(14) 0.46909(12) 0.0622(4) Uani 1 1 d . . . . .
C017 C 0.63354(14) 0.02538(16) 0.67773(13) 0.0734(5) Uani 1 1 d . . . . .
H017 H 0.599547 0.015612 0.619148 0.088 Uiso 1 1 calc R U . . .
C006 C 0.60988(11) 0.57887(13) 0.52501(11) 0.0591(4) Uani 1 1 d . . . . .
C018 C 0.65613(15) -0.06055(16) 0.73311(15) 0.0801(5) Uani 1 1 d . . . . .
H018 H 0.638234 -0.129404 0.712529 0.096 Uiso 1 1 calc R U . . .
C001 C 0.89185(12) 0.19673(14) 0.99763(11) 0.0600(4) Uani 1 1 d . . . . .
C011 C 0.54737(14) 0.75319(18) 0.32908(14) 0.0778(5) Uani 1 1 d . . . . .
H011 H 0.524437 0.745182 0.269618 0.093 Uiso 1 1 calc R U . . .
C026 C 0.87960(11) 0.08735(13) 0.77816(10) 0.0575(4) Uani 1 1 d . . . . .
H026 H 0.891564 0.090806 0.836170 0.069 Uiso 1 1 calc R U . . .
C028 C 0.86670(14) 0.46060(15) 0.78649(13) 0.0728(5) Uani 1 1 d . . . . .
C014 C 0.61270(16) 0.77579(16) 0.50322(15) 0.0794(5) Uani 1 1 d . . . . .
H014 H 0.634549 0.784960 0.562503 0.095 Uiso 1 1 calc R U . . .
C013 C 0.60044(19) 0.86412(18) 0.45135(17) 0.0922(7) Uani 1 1 d . . . . .
H013 H 0.614079 0.932008 0.475812 0.111 Uiso 1 1 calc R U . . .
C023 C 0.84435(13) 0.07652(16) 0.60669(12) 0.0684(5) Uani 1 1 d . . . . .
H023 H 0.832789 0.073503 0.548768 0.082 Uiso 1 1 calc R U . . .
C027 C 0.88162(13) 0.35987(15) 0.75408(12) 0.0674(4) Uani 1 1 d . . . . .
H027 H 0.915667 0.357252 0.724717 0.081 Uiso 1 1 calc R U . . .
C019 C 0.70503(13) -0.04311(15) 0.81840(14) 0.0730(5) Uani 1 1 d . . . . .
H019 H 0.720639 -0.099787 0.857251 0.088 Uiso 1 1 calc R U . . .
C032 C 0.7943(2) 0.54802(18) 0.85217(15) 0.0958(8) Uani 1 1 d . . . . .
H032 H 0.755650 0.547434 0.876363 0.115 Uiso 1 1 calc R U . . .
C031 C 0.8335(3) 0.6432(2) 0.8484(2) 0.1269(13) Uani 1 1 d . . . . .
H031 H 0.820514 0.706020 0.869258 0.152 Uiso 1 1 calc R U . . .
C029 C 0.9087(2) 0.55271(19) 0.78212(19) 0.1058(9) Uani 1 1 d . . . . .
H029 H 0.947558 0.551790 0.758191 0.127 Uiso 1 1 calc R U . . .
C030 C 0.8916(3) 0.6451(2) 0.8139(2) 0.1327(13) Uani 1 1 d . . . . .
H030 H 0.918898 0.708613 0.812207 0.159 Uiso 1 1 calc R U . . .
C1A C 0.8720(7) -0.1226(5) 0.6185(7) 0.072(2) Uani 0.51(3) 1 d DG . P A 1
C2A C 0.8245(7) -0.2061(7) 0.6293(6) 0.103(3) Uani 0.51(3) 1 d G . P A 1
H2A H 0.789059 -0.193638 0.656318 0.124 Uiso 0.51(3) 1 calc R U P A 1
C3A C 0.8299(9) -0.3082(5) 0.5998(7) 0.118(3) Uani 0.51(3) 1 d G . P A 1
H3A H 0.798116 -0.364022 0.607098 0.142 Uiso 0.51(3) 1 calc R U P A 1
C4A C 0.8828(8) -0.3267(8) 0.5595(7) 0.106(3) Uani 0.51(3) 1 d G . P A 1
H4A H 0.886467 -0.395029 0.539794 0.127 Uiso 0.51(3) 1 calc R U P A 1
C5A C 0.9303(6) -0.2432(12) 0.5487(7) 0.099(3) Uani 0.51(3) 1 d G . P A 1
H5A H 0.965761 -0.255651 0.521709 0.119 Uiso 0.51(3) 1 calc R U P A 1
C6A C 0.9249(6) -0.1411(10) 0.5782(7) 0.087(2) Uani 0.51(3) 1 d G . P A 1
H6A H 0.956705 -0.085265 0.570928 0.104 Uiso 0.51(3) 1 calc R U P A 1
C1B C 0.8771(8) -0.1152(6) 0.6175(7) 0.081(3) Uani 0.49(3) 1 d DG . P A 2
C2B C 0.8459(10) -0.2132(7) 0.6298(6) 0.092(2) Uani 0.49(3) 1 d G . P A 2
H2B H 0.814069 -0.216702 0.661467 0.111 Uiso 0.49(3) 1 calc R U P A 2
C3B C 0.8621(13) -0.3059(6) 0.5947(6) 0.113(3) Uani 0.49(3) 1 d G . P A 2
H3B H 0.841152 -0.371440 0.602869 0.135 Uiso 0.49(3) 1 calc R U P A 2
C4B C 0.9096(11) -0.3007(10) 0.5473(6) 0.109(4) Uani 0.49(3) 1 d G . P A 2
H4B H 0.920452 -0.362695 0.523839 0.131 Uiso 0.49(3) 1 calc R U P A 2
C5B C 0.9409(7) -0.2027(14) 0.5351(7) 0.105(3) Uani 0.49(3) 1 d G . P A 2
H5B H 0.972668 -0.199211 0.503407 0.126 Uiso 0.49(3) 1 calc R U P A 2
C6B C 0.9247(7) -0.1100(10) 0.5702(8) 0.090(2) Uani 0.49(3) 1 d G . P A 2
H6B H 0.945584 -0.044471 0.562005 0.108 Uiso 0.49(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 95.91(7) . . ?
N002 Fe01 N006 94.77(8) . . ?
N001 Fe01 N006 99.18(7) . . ?
N002 Fe01 N005 98.64(7) . . ?
N001 Fe01 N005 90.71(6) . . ?
N006 Fe01 N005 162.44(6) . . ?
N002 Fe01 N003 93.82(6) . . ?
N001 Fe01 N003 164.01(6) . . ?
N006 Fe01 N003 92.61(5) . . ?
N005 Fe01 N003 75.28(5) . . ?
N002 Fe01 N004 167.59(7) . . ?
N001 Fe01 N004 92.56(6) . . ?
N006 Fe01 N004 74.88(6) . . ?
N005 Fe01 N004 90.29(5) . . ?
N003 Fe01 N004 80.06(5) . . ?
C020 N005 C016 117.86(15) . . ?
C020 N005 Fe01 127.12(12) . . ?
C016 N005 Fe01 114.70(11) . . ?
C032 N006 C028 118.0(2) . . ?
C032 N006 Fe01 125.80(19) . . ?
C028 N006 Fe01 116.21(12) . . ?
C015 N003 C003 118.22(14) . . ?
C015 N003 Fe01 113.33(11) . . ?
C003 N003 Fe01 127.70(10) . . ?
C027 N004 C021 119.33(15) . . ?
C027 N004 Fe01 113.78(13) . . ?
C021 N004 Fe01 125.95(10) . . ?
C002 N002 Fe01 154.69(18) . . ?
C001 N001 Fe01 158.92(15) . . ?
N003 C015 C016 119.89(15) . . ?
N005 C016 C017 122.08(16) . . ?
N005 C016 C015 115.96(15) . . ?
C017 C016 C015 121.96(16) . . ?
C004 C003 C008 119.33(16) . . ?
C004 C003 N003 121.70(15) . . ?
C008 C003 N003 118.96(14) . . ?
C026 C021 C022 120.10(16) . . ?
C026 C021 N004 118.88(15) . . ?
C022 C021 N004 120.86(15) . . ?
C023 C024 C025 118.34(16) . . ?
C023 C024 C1B 119.7(4) . . ?
C025 C024 C1B 121.8(5) . . ?
C023 C024 C1A 122.4(4) . . ?
C025 C024 C1A 119.3(4) . . ?
C008 C007 C006 121.47(16) . . ?
C013 C012 C011 119.7(2) . . ?
C009 C010 C011 121.1(2) . . ?
C023 C022 C021 119.97(16) . . ?
C007 C008 C003 119.97(16) . . ?
C026 C025 C024 121.20(16) . . ?
N002 C002 S002 179.38(18) . . ?
C003 C004 C005 120.37(16) . . ?
N005 C020 C019 123.08(17) . . ?
C004 C005 C006 121.60(16) . . ?
C010 C009 C014 117.33(18) . . ?
C010 C009 C006 121.34(17) . . ?
C014 C009 C006 121.32(17) . . ?
C016 C017 C018 119.10(18) . . ?
C007 C006 C005 117.26(16) . . ?
C007 C006 C009 121.95(15) . . ?
C005 C006 C009 120.76(16) . . ?
C019 C018 C017 118.83(18) . . ?
N001 C001 S001 178.61(18) . . ?
C012 C011 C010 120.1(2) . . ?
C021 C026 C025 119.56(15) . . ?
N006 C028 C029 123.5(2) . . ?
N006 C028 C027 115.36(16) . . ?
C029 C028 C027 121.1(2) . . ?
C013 C014 C009 121.4(2) . . ?
C012 C013 C014 120.3(2) . . ?
C022 C023 C024 120.82(16) . . ?
N004 C027 C028 119.50(18) . . ?
C018 C019 C020 119.03(18) . . ?
N006 C032 C031 121.1(3) . . ?
C030 C031 C032 120.1(3) . . ?
C030 C029 C028 118.1(3) . . ?
C029 C030 C031 119.2(3) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 117.3(5) . . ?
C6A C1A C024 122.7(5) . . ?
C3A C2A C1A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B C024 123.3(6) . . ?
C6B C1B C024 116.7(6) . . ?
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 2.0548(19) . ?
Fe01 N001 2.0552(16) . ?
Fe01 N006 2.1300(17) . ?
Fe01 N005 2.1527(14) . ?
Fe01 N003 2.2095(14) . ?
Fe01 N004 2.2216(14) . ?
S002 C002 1.603(2) . ?
S001 C001 1.6051(19) . ?
N005 C020 1.327(2) . ?
N005 C016 1.335(2) . ?
N006 C032 1.337(3) . ?
N006 C028 1.344(3) . ?
N003 C015 1.266(2) . ?
N003 C003 1.417(2) . ?
N004 C027 1.264(2) . ?
N004 C021 1.416(2) . ?
N002 C002 1.146(3) . ?
N001 C001 1.147(2) . ?
C015 C016 1.447(2) . ?
C016 C017 1.369(2) . ?
C003 C004 1.365(2) . ?
C003 C008 1.381(2) . ?
C021 C026 1.367(2) . ?
C021 C022 1.381(2) . ?
C024 C023 1.380(3) . ?
C024 C025 1.382(2) . ?
C024 C1B 1.450(6) . ?
C024 C1A 1.496(5) . ?
C007 C008 1.374(2) . ?
C007 C006 1.381(2) . ?
C012 C013 1.354(3) . ?
C012 C011 1.363(3) . ?
C010 C009 1.376(3) . ?
C010 C011 1.382(3) . ?
C022 C023 1.368(3) . ?
C025 C026 1.375(2) . ?
C004 C005 1.370(2) . ?
C020 C019 1.363(3) . ?
C005 C006 1.385(2) . ?
C009 C014 1.379(3) . ?
C009 C006 1.476(2) . ?
C017 C018 1.375(3) . ?
C018 C019 1.358(3) . ?
C028 C029 1.380(3) . ?
C028 C027 1.444(3) . ?
C014 C013 1.377(3) . ?
C032 C031 1.384(5) . ?
C031 C030 1.374(6) . ?
C029 C030 1.363(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 . ?
