#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312196.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_2312196
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                 115.8582(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.29740(10)
_cell_length_b                   12.24910(10)
_cell_length_c                   16.91060(10)
_cell_measurement_reflns_used    19247
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.08
_cell_measurement_theta_min      1.896
_cell_volume                     3224.24(5)
_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  0.0298
_diffrn_reflns_av_unetI/netI     0.0286
_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            24118
_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         25.078
_diffrn_reflns_theta_min         1.893
_exptl_absorpt_coefficient_mu    0.466
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0016(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   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7513
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0316
_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)+(0.0510P)²+0.9946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7028
_reflns_number_total             7513
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_138K.cif
_cod_data_source_block           SC2_138K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_cell_volume        3224.23(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312196
_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 0.75511(2) 0.28999(2) 0.81370(2) 0.02490(7) Uani 1 1 d . . . . .
S002 S 0.54596(2) 0.33214(3) 0.91713(2) 0.03220(9) Uani 1 1 d . . . . .
S001 S 0.94766(2) 0.13788(3) 1.07831(2) 0.03680(10) Uani 1 1 d . . . . .
N005 N 0.71395(7) 0.13912(8) 0.79450(7) 0.0250(2) Uani 1 1 d . . . . .
N006 N 0.79868(8) 0.43801(9) 0.82326(8) 0.0325(3) Uani 1 1 d . . . . .
N003 N 0.66970(7) 0.30278(9) 0.69124(7) 0.0261(2) Uani 1 1 d . . . . .
N004 N 0.83955(7) 0.26610(9) 0.76756(7) 0.0281(2) Uani 1 1 d . . . . .
N002 N 0.67181(8) 0.32573(10) 0.85697(8) 0.0319(2) Uani 1 1 d . . . . .
N001 N 0.83946(8) 0.25586(9) 0.93176(7) 0.0300(2) Uani 1 1 d . . . . .
C015 C 0.63582(9) 0.21221(10) 0.65489(9) 0.0283(3) Uani 1 1 d . . . . .
H015 H 0.597960 0.208049 0.595567 0.034 Uiso 1 1 calc R U . . .
C016 C 0.65925(8) 0.11722(10) 0.71039(8) 0.0269(3) Uani 1 1 d . . . . .
C003 C 0.64999(8) 0.39717(10) 0.63682(8) 0.0269(3) Uani 1 1 d . . . . .
C021 C 0.85142(9) 0.16680(11) 0.73095(9) 0.0284(3) Uani 1 1 d . . . . .
C024 C 0.86554(9) -0.03023(12) 0.65808(9) 0.0311(3) Uani 1 1 d D . . . .
C007 C 0.60246(9) 0.58227(11) 0.60835(9) 0.0310(3) Uani 1 1 d . . . . .
H007 H 0.582716 0.644891 0.624775 0.037 Uiso 1 1 calc R U . . .
C012 C 0.57115(10) 0.86629(12) 0.37256(11) 0.0366(3) Uani 1 1 d . . . . .
H012 H 0.563558 0.928248 0.338170 0.044 Uiso 1 1 calc R U . . .
C010 C 0.56196(9) 0.67302(11) 0.38513(9) 0.0313(3) Uani 1 1 d . . . . .
H010 H 0.547619 0.604862 0.358410 0.038 Uiso 1 1 calc R U . . .
C022 C 0.83281(10) 0.16120(12) 0.64312(9) 0.0328(3) Uani 1 1 d . . . . .
H022 H 0.815048 0.223337 0.608151 0.039 Uiso 1 1 calc R U . . .
C008 C 0.62206(9) 0.49104(11) 0.66151(9) 0.0296(3) Uani 1 1 d . . . . .
H008 H 0.616473 0.492818 0.713758 0.036 Uiso 1 1 calc R U . . .
C025 C 0.88369(9) -0.02268(12) 0.74628(9) 0.0320(3) Uani 1 1 d . . . . .
H025 H 0.900193 -0.085050 0.781070 0.038 Uiso 1 1 calc R U . . .
C002 C 0.61984(9) 0.32851(10) 0.88234(8) 0.0279(3) Uani 1 1 d . . . . .
C004 C 0.65812(9) 0.39479(11) 0.55953(9) 0.0305(3) Uani 1 1 d . . . . .
H004 H 0.676520 0.331435 0.542607 0.037 Uiso 1 1 calc R U . . .
C020 C 0.73621(9) 0.05679(11) 0.85170(9) 0.0296(3) Uani 1 1 d . . . . .
H020 H 0.772358 0.070953 0.910398 0.036 Uiso 1 1 calc R U . . .
C005 C 0.63894(9) 0.48654(11) 0.50712(9) 0.0312(3) Uani 1 1 d . . . . .
H005 H 0.644400 0.484203 0.454821 0.037 Uiso 1 1 calc R U . . .
C009 C 0.59519(9) 0.68065(11) 0.47576(9) 0.0286(3) Uani 1 1 d . . . . .
C017 C 0.62829(10) 0.01409(11) 0.68180(9) 0.0328(3) Uani 1 1 d . . . . .
H017 H 0.590862 0.001702 0.623186 0.039 Uiso 1 1 calc R U . . .
C006 C 0.61168(9) 0.58218(10) 0.53091(9) 0.0285(3) Uani 1 1 d . . . . .
C018 C 0.65358(10) -0.07051(11) 0.74131(10) 0.0353(3) Uani 1 1 d . . . . .
H018 H 0.634304 -0.141259 0.723583 0.042 Uiso 1 1 calc R U . . .
C001 C 0.88499(9) 0.20941(10) 0.99366(9) 0.0279(3) Uani 1 1 d . . . . .
C011 C 0.54979(10) 0.76495(13) 0.33387(10) 0.0353(3) Uani 1 1 d . . . . .
H011 H 0.527125 0.758424 0.273098 0.042 Uiso 1 1 calc R U . . .
C026 C 0.87786(9) 0.07468(11) 0.78334(9) 0.0307(3) Uani 1 1 d . . . . .
H026 H 0.891488 0.078722 0.842884 0.037 Uiso 1 1 calc R U . . .
C028 C 0.86013(11) 0.45048(12) 0.79540(10) 0.0377(3) Uani 1 1 d . . . . .
C014 C 0.61565(10) 0.78340(11) 0.51347(10) 0.0346(3) Uani 1 1 d . . . . .
H014 H 0.637736 0.790493 0.574167 0.042 Uiso 1 1 calc R U . . .
C013 C 0.60378(11) 0.87532(12) 0.46240(11) 0.0387(3) Uani 1 1 d . . . . .
H013 H 0.617887 0.943675 0.488801 0.046 Uiso 1 1 calc R U . . .
C023 C 0.84059(10) 0.06322(12) 0.60729(9) 0.0344(3) Uani 1 1 d . . . . .
H023 H 0.828928 0.059889 0.548201 0.041 Uiso 1 1 calc R U . . .
C027 C 0.87947(10) 0.35143(12) 0.76218(10) 0.0356(3) Uani 1 1 d . . . . .
H027 H 0.918676 0.349533 0.738194 0.043 Uiso 1 1 calc R U . . .
C019 C 0.70786(9) -0.04815(11) 0.82737(9) 0.0327(3) Uani 1 1 d . . . . .
H019 H 0.725351 -0.103750 0.868986 0.039 Uiso 1 1 calc R U . . .
C032 C 0.77532(11) 0.52487(12) 0.85529(10) 0.0416(4) Uani 1 1 d . . . . .
H032 H 0.733356 0.517298 0.875323 0.050 Uiso 1 1 calc R U . . .
C031 C 0.81237(14) 0.62590(13) 0.85922(13) 0.0554(5) Uani 1 1 d . . . . .
H031 H 0.794075 0.685873 0.880279 0.066 Uiso 1 1 calc R U . . .
C029 C 0.90013(14) 0.54912(14) 0.79910(13) 0.0534(5) Uani 1 1 d . . . . .
H029 H 0.942571 0.555240 0.779582 0.064 Uiso 1 1 calc R U . . .
C030 C 0.87573(16) 0.63806(14) 0.83233(14) 0.0622(6) Uani 1 1 d . . . . .
H030 H 0.901945 0.705482 0.836435 0.075 Uiso 1 1 calc R U . . .
C1A C 0.8684(7) -0.1350(5) 0.6150(7) 0.0309(13) Uani 0.54(3) 1 d DG . P A 1
C2A C 0.8292(7) -0.2243(8) 0.6332(6) 0.0447(15) Uani 0.54(3) 1 d G . P A 1
H2A H 0.795572 -0.214431 0.663090 0.054 Uiso 0.54(3) 1 calc R U P A 1
C3A C 0.8403(7) -0.3282(5) 0.6068(7) 0.0514(15) Uani 0.54(3) 1 d G . P A 1
H3A H 0.814086 -0.387913 0.618998 0.062 Uiso 0.54(3) 1 calc R U P A 1
C4A C 0.8906(7) -0.3429(6) 0.5622(7) 0.0444(16) Uani 0.54(3) 1 d G . P A 1
H4A H 0.898040 -0.412445 0.544496 0.053 Uiso 0.54(3) 1 calc R U P A 1
C5A C 0.9298(7) -0.2537(9) 0.5440(6) 0.0438(15) Uani 0.54(3) 1 d G . P A 1
H5A H 0.963481 -0.263496 0.514085 0.053 Uiso 0.54(3) 1 calc R U P A 1
C6A C 0.9187(7) -0.1497(6) 0.5704(7) 0.0368(12) Uani 0.54(3) 1 d G . P A 1
H6A H 0.944968 -0.090013 0.558176 0.044 Uiso 0.54(3) 1 calc R U P A 1
C1B C 0.8823(8) -0.1367(6) 0.6278(8) 0.0317(14) Uani 0.46(3) 1 d DG . P A 2
C2B C 0.8466(8) -0.2351(8) 0.6364(6) 0.0358(15) Uani 0.46(3) 1 d G . P A 2
H2B H 0.814552 -0.238075 0.668433 0.043 Uiso 0.46(3) 1 calc R U P A 2
C3B C 0.8590(9) -0.3290(6) 0.5972(7) 0.0471(18) Uani 0.46(3) 1 d G . P A 2
H3B H 0.835112 -0.394790 0.602922 0.057 Uiso 0.46(3) 1 calc R U P A 2
C4B C 0.9069(8) -0.3245(10) 0.5493(7) 0.047(2) Uani 0.46(3) 1 d G . P A 2
H4B H 0.915170 -0.387290 0.523045 0.056 Uiso 0.46(3) 1 calc R U P A 2
C5B C 0.9426(8) -0.2261(12) 0.5407(7) 0.0507(18) Uani 0.46(3) 1 d G . P A 2
H5B H 0.974669 -0.223077 0.508678 0.061 Uiso 0.46(3) 1 calc R U P A 2
C6B C 0.9303(8) -0.1322(9) 0.5799(8) 0.0472(18) Uani 0.46(3) 1 d G . P A 2
H6B H 0.954110 -0.066361 0.574189 0.057 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
N002 Fe01 N001 90.54(5) . . ?
N002 Fe01 N006 94.79(6) . . ?
N001 Fe01 N006 91.44(5) . . ?
N002 Fe01 N004 175.43(5) . . ?
N001 Fe01 N004 91.21(5) . . ?
N006 Fe01 N004 80.95(5) . . ?
N002 Fe01 N005 89.96(5) . . ?
N001 Fe01 N005 91.33(5) . . ?
N006 Fe01 N005 174.48(5) . . ?
N004 Fe01 N005 94.22(5) . . ?
N002 Fe01 N003 92.24(5) . . ?
N001 Fe01 N003 172.06(5) . . ?
N006 Fe01 N003 95.73(5) . . ?
N004 Fe01 N003 86.58(5) . . ?
N005 Fe01 N003 81.25(5) . . ?
C020 N005 C016 117.58(11) . . ?
C020 N005 Fe01 128.72(9) . . ?
C016 N005 Fe01 113.60(8) . . ?
C032 N006 C028 118.48(13) . . ?
C032 N006 Fe01 127.08(12) . . ?
C028 N006 Fe01 114.43(10) . . ?
C015 N003 C003 117.59(11) . . ?
C015 N003 Fe01 114.54(9) . . ?
C003 N003 Fe01 127.36(9) . . ?
C027 N004 C021 118.97(13) . . ?
C027 N004 Fe01 115.28(11) . . ?
C021 N004 Fe01 125.28(9) . . ?
C002 N002 Fe01 168.54(11) . . ?
C001 N001 Fe01 162.75(11) . . ?
N003 C015 C016 116.64(12) . . ?
N005 C016 C017 122.71(12) . . ?
N005 C016 C015 113.33(11) . . ?
C017 C016 C015 123.94(12) . . ?
C004 C003 C008 119.98(12) . . ?
C004 C003 N003 120.17(12) . . ?
C008 C003 N003 119.85(12) . . ?
C022 C021 C026 120.43(13) . . ?
C022 C021 N004 120.17(12) . . ?
C026 C021 N004 119.33(12) . . ?
C023 C024 C025 118.42(13) . . ?
C023 C024 C1B 124.9(5) . . ?
C025 C024 C1B 116.5(5) . . ?
C023 C024 C1A 118.6(4) . . ?
C025 C024 C1A 123.0(4) . . ?
C008 C007 C006 121.17(13) . . ?
C013 C012 C011 119.57(13) . . ?
C011 C010 C009 121.05(13) . . ?
C023 C022 C021 119.74(13) . . ?
C007 C008 C003 119.75(13) . . ?
C026 C025 C024 121.49(13) . . ?
N002 C002 S002 179.45(13) . . ?
C003 C004 C005 119.87(12) . . ?
N005 C020 C019 122.58(13) . . ?
C004 C005 C006 121.27(13) . . ?
C014 C009 C010 118.03(13) . . ?
C014 C009 C006 120.79(13) . . ?
C010 C009 C006 121.13(12) . . ?
C016 C017 C018 118.94(13) . . ?
C005 C006 C007 117.93(12) . . ?
C005 C006 C009 120.28(12) . . ?
C007 C006 C009 121.78(12) . . ?
C019 C018 C017 118.53(13) . . ?
N001 C001 S001 177.03(13) . . ?
C012 C011 C010 120.10(14) . . ?
C025 C026 C021 119.10(13) . . ?
N006 C028 C029 122.70(16) . . ?
N006 C028 C027 113.28(13) . . ?
C029 C028 C027 124.03(17) . . ?
C013 C014 C009 121.01(14) . . ?
C012 C013 C014 120.24(14) . . ?
C022 C023 C024 120.80(13) . . ?
N004 C027 C028 115.96(14) . . ?
C018 C019 C020 119.63(13) . . ?
N006 C032 C031 121.17(18) . . ?
C030 C031 C032 120.29(18) . . ?
C030 C029 C028 118.4(2) . . ?
C031 C030 C029 118.94(17) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 116.5(6) . . ?
C6A C1A C024 122.7(5) . . ?
C1A C2A C3A 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 124.5(7) . . ?
C6B C1B C024 115.1(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 1.9296(13) . ?
Fe01 N001 1.9361(11) . ?
Fe01 N006 1.9430(12) . ?
Fe01 N004 1.9548(12) . ?
Fe01 N005 1.9560(11) . ?
Fe01 N003 1.9562(11) . ?
S002 C002 1.6239(15) . ?
S001 C001 1.6243(14) . ?
N005 C020 1.3326(16) . ?
N005 C016 1.3478(16) . ?
N006 C032 1.3340(19) . ?
N006 C028 1.346(2) . ?
N003 C015 1.2797(16) . ?
N003 C003 1.4235(16) . ?
N004 C027 1.2777(18) . ?
N004 C021 1.4198(17) . ?
N002 C002 1.153(2) . ?
N001 C001 1.1492(18) . ?
C015 C016 1.4377(17) . ?
C016 C017 1.3749(18) . ?
C003 C004 1.375(2) . ?
C003 C008 1.3805(18) . ?
C021 C022 1.3775(19) . ?
C021 C026 1.3834(18) . ?
C024 C023 1.382(2) . ?
C024 C025 1.387(2) . ?
C024 C1B 1.475(6) . ?
C024 C1A 1.488(5) . ?
C007 C008 1.3805(18) . ?
C007 C006 1.387(2) . ?
C012 C013 1.375(2) . ?
C012 C011 1.376(2) . ?
C010 C011 1.380(2) . ?
C010 C009 1.3855(19) . ?
C022 C023 1.377(2) . ?
C025 C026 1.371(2) . ?
C004 C005 1.3791(18) . ?
C020 C019 1.3734(19) . ?
C005 C006 1.3864(18) . ?
C009 C014 1.3854(19) . ?
C009 C006 1.4744(18) . ?
C017 C018 1.376(2) . ?
C018 C019 1.372(2) . ?
C028 C029 1.380(2) . ?
C028 C027 1.436(2) . ?
C014 C013 1.379(2) . ?
C032 C031 1.382(2) . ?
C031 C030 1.366(3) . ?
C029 C030 1.374(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 . ?
