#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312190.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_2312190
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                 115.8292(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2011(2)
_cell_length_b                   12.25560(10)
_cell_length_c                   16.9151(2)
_cell_measurement_reflns_used    18593
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.009
_cell_measurement_theta_min      1.89
_cell_volume                     3209.63(7)
_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  0.0281
_diffrn_reflns_av_unetI/netI     0.0284
_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            23800
_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         1.896
_exptl_absorpt_coefficient_mu    0.469
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0007(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   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7484
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.696
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0546P)²+1.1164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7033
_reflns_number_total             7484
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_111K.cif
_cod_data_source_block           SC2_111K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312190
_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 0.75562(2) 0.29060(2) 0.81309(2) 0.02168(7) Uani 1 1 d . . . . .
S002 S 0.54585(2) 0.33262(3) 0.91720(2) 0.02753(9) Uani 1 1 d . . . . .
S001 S 0.94763(2) 0.13787(3) 1.07773(2) 0.03107(10) Uani 1 1 d . . . . .
N005 N 0.71413(7) 0.13990(9) 0.79408(7) 0.0221(2) Uani 1 1 d . . . . .
N006 N 0.79979(8) 0.43831(9) 0.82260(8) 0.0278(2) Uani 1 1 d . . . . .
N003 N 0.67007(7) 0.30323(9) 0.69080(7) 0.0229(2) Uani 1 1 d . . . . .
N004 N 0.84067(7) 0.26609(9) 0.76744(7) 0.0243(2) Uani 1 1 d . . . . .
N002 N 0.67190(8) 0.32684(10) 0.85611(8) 0.0279(2) Uani 1 1 d . . . . .
N001 N 0.84004(8) 0.25671(9) 0.93108(8) 0.0262(2) Uani 1 1 d . . . . .
C015 C 0.63593(9) 0.21259(10) 0.65427(9) 0.0249(3) Uani 1 1 d . . . . .
H015 H 0.597936 0.208372 0.594964 0.030 Uiso 1 1 calc R U . . .
C016 C 0.65960(9) 0.11766(10) 0.71005(9) 0.0232(3) Uani 1 1 d . . . . .
C003 C 0.65017(9) 0.39745(10) 0.63619(9) 0.0237(3) Uani 1 1 d . . . . .
C021 C 0.85241(9) 0.16656(11) 0.73105(9) 0.0249(3) Uani 1 1 d . . . . .
C024 C 0.86515(9) -0.03100(11) 0.65814(9) 0.0272(3) Uani 1 1 d D . . . .
C007 C 0.60238(9) 0.58249(11) 0.60778(9) 0.0266(3) Uani 1 1 d . . . . .
H007 H 0.582721 0.645196 0.624272 0.032 Uiso 1 1 calc R U . . .
C012 C 0.57075(10) 0.86625(12) 0.37183(10) 0.0313(3) Uani 1 1 d . . . . .
H012 H 0.563060 0.928180 0.337442 0.038 Uiso 1 1 calc R U . . .
C010 C 0.56168(9) 0.67290(11) 0.38440(9) 0.0269(3) Uani 1 1 d . . . . .
H010 H 0.547228 0.604778 0.357706 0.032 Uiso 1 1 calc R U . . .
C022 C 0.83345(10) 0.16068(11) 0.64317(9) 0.0283(3) Uani 1 1 d . . . . .
H022 H 0.815970 0.222830 0.608231 0.034 Uiso 1 1 calc R U . . .
C008 C 0.62211(9) 0.49141(11) 0.66094(9) 0.0256(3) Uani 1 1 d . . . . .
H008 H 0.616560 0.493242 0.713203 0.031 Uiso 1 1 calc R U . . .
C025 C 0.88374(9) -0.02314(11) 0.74633(9) 0.0276(3) Uani 1 1 d . . . . .
H025 H 0.900002 -0.085436 0.781177 0.033 Uiso 1 1 calc R U . . .
C002 C 0.61982(9) 0.32930(10) 0.88184(8) 0.0243(3) Uani 1 1 d . . . . .
C004 C 0.65818(9) 0.39493(11) 0.55889(9) 0.0264(3) Uani 1 1 d . . . . .
H004 H 0.676616 0.331561 0.541961 0.032 Uiso 1 1 calc R U . . .
C020 C 0.73629(9) 0.05795(11) 0.85136(9) 0.0256(3) Uani 1 1 d . . . . .
H020 H 0.772262 0.072366 0.910066 0.031 Uiso 1 1 calc R U . . .
C005 C 0.63882(10) 0.48663(11) 0.50638(9) 0.0272(3) Uani 1 1 d . . . . .
H005 H 0.644297 0.484300 0.454087 0.033 Uiso 1 1 calc R U . . .
C009 C 0.59489(9) 0.68059(11) 0.47495(9) 0.0250(3) Uani 1 1 d . . . . .
C017 C 0.62869(9) 0.01466(11) 0.68136(9) 0.0283(3) Uani 1 1 d . . . . .
H017 H 0.591353 0.002212 0.622700 0.034 Uiso 1 1 calc R U . . .
C006 C 0.61135(9) 0.58215(11) 0.53020(9) 0.0249(3) Uani 1 1 d . . . . .
C018 C 0.65397(10) -0.06990(11) 0.74101(10) 0.0301(3) Uani 1 1 d . . . . .
H018 H 0.634809 -0.140685 0.723293 0.036 Uiso 1 1 calc R U . . .
C001 C 0.88537(9) 0.20992(10) 0.99303(9) 0.0246(3) Uani 1 1 d . . . . .
C011 C 0.54969(10) 0.76481(12) 0.33316(10) 0.0302(3) Uani 1 1 d . . . . .
H011 H 0.527372 0.758231 0.272446 0.036 Uiso 1 1 calc R U . . .
C026 C 0.87863(9) 0.07466(11) 0.78330(9) 0.0265(3) Uani 1 1 d . . . . .
H026 H 0.892680 0.078974 0.842887 0.032 Uiso 1 1 calc R U . . .
C028 C 0.86206(10) 0.45018(12) 0.79541(10) 0.0321(3) Uani 1 1 d . . . . .
C014 C 0.61497(10) 0.78337(11) 0.51281(10) 0.0295(3) Uani 1 1 d . . . . .
H014 H 0.636614 0.790451 0.573431 0.035 Uiso 1 1 calc R U . . .
C013 C 0.60323(11) 0.87535(11) 0.46165(10) 0.0326(3) Uani 1 1 d . . . . .
H013 H 0.617332 0.943692 0.488019 0.039 Uiso 1 1 calc R U . . .
C023 C 0.84048(10) 0.06240(12) 0.60723(10) 0.0297(3) Uani 1 1 d . . . . .
H023 H 0.828502 0.058832 0.548112 0.036 Uiso 1 1 calc R U . . .
C027 C 0.88141(10) 0.35083(12) 0.76236(10) 0.0300(3) Uani 1 1 d . . . . .
H027 H 0.921127 0.348464 0.738746 0.036 Uiso 1 1 calc R U . . .
C019 C 0.70804(9) -0.04738(11) 0.82712(9) 0.0284(3) Uani 1 1 d . . . . .
H019 H 0.725493 -0.102830 0.868817 0.034 Uiso 1 1 calc R U . . .
C032 C 0.77633(11) 0.52538(12) 0.85415(10) 0.0351(3) Uani 1 1 d . . . . .
H032 H 0.733782 0.518144 0.873748 0.042 Uiso 1 1 calc R U . . .
C031 C 0.81388(13) 0.62631(13) 0.85840(12) 0.0466(5) Uani 1 1 d . . . . .
H031 H 0.795340 0.686449 0.879095 0.056 Uiso 1 1 calc R U . . .
C029 C 0.90285(13) 0.54850(14) 0.79961(12) 0.0446(4) Uani 1 1 d . . . . .
H029 H 0.946062 0.554134 0.780781 0.054 Uiso 1 1 calc R U . . .
C030 C 0.87818(14) 0.63778(14) 0.83223(13) 0.0512(5) Uani 1 1 d . . . . .
H030 H 0.904828 0.704977 0.836432 0.061 Uiso 1 1 calc R U . . .
C1A C 0.8670(7) -0.1361(5) 0.6147(7) 0.0247(11) Uani 0.57(3) 1 d DG . P A 1
C2A C 0.8283(7) -0.2253(7) 0.6339(5) 0.0375(13) Uani 0.57(3) 1 d G . P A 1
H2A H 0.794866 -0.215424 0.664203 0.045 Uiso 0.57(3) 1 calc R U P A 1
C3A C 0.8395(7) -0.3293(5) 0.6077(6) 0.0440(14) Uani 0.57(3) 1 d G . P A 1
H3A H 0.813579 -0.389010 0.620531 0.053 Uiso 0.57(3) 1 calc R U P A 1
C4A C 0.8894(7) -0.3441(6) 0.5624(7) 0.0387(15) Uani 0.57(3) 1 d G . P A 1
H4A H 0.896909 -0.413696 0.544872 0.046 Uiso 0.57(3) 1 calc R U P A 1
C5A C 0.9281(6) -0.2549(8) 0.5432(5) 0.0372(14) Uani 0.57(3) 1 d G . P A 1
H5A H 0.961526 -0.264795 0.512885 0.045 Uiso 0.57(3) 1 calc R U P A 1
C6A C 0.9169(7) -0.1509(6) 0.5694(6) 0.0314(11) Uani 0.57(3) 1 d G . P A 1
H6A H 0.942815 -0.091207 0.556556 0.038 Uiso 0.57(3) 1 calc R U P A 1
C1B C 0.8822(8) -0.1382(6) 0.6294(8) 0.0250(14) Uani 0.43(3) 1 d DG . P A 2
C2B C 0.8460(8) -0.2358(8) 0.6386(6) 0.0283(14) Uani 0.43(3) 1 d G . P A 2
H2B H 0.814564 -0.238149 0.671581 0.034 Uiso 0.43(3) 1 calc R U P A 2
C3B C 0.8566(9) -0.3301(6) 0.5987(7) 0.0384(18) Uani 0.43(3) 1 d G . P A 2
H3B H 0.832309 -0.395431 0.604866 0.046 Uiso 0.43(3) 1 calc R U P A 2
C4B C 0.9035(9) -0.3266(9) 0.5494(8) 0.0374(19) Uani 0.43(3) 1 d G . P A 2
H4B H 0.910610 -0.389693 0.522692 0.045 Uiso 0.43(3) 1 calc R U P A 2
C5B C 0.9398(8) -0.2290(12) 0.5402(7) 0.0418(17) Uani 0.43(3) 1 d G . P A 2
H5B H 0.971166 -0.226673 0.507232 0.050 Uiso 0.43(3) 1 calc R U P A 2
C6B C 0.9291(8) -0.1347(9) 0.5801(8) 0.0379(17) Uani 0.43(3) 1 d G . P A 2
H6B H 0.953422 -0.069390 0.573947 0.045 Uiso 0.43(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 90.48(5) . . ?
N002 Fe01 N006 94.79(5) . . ?
N001 Fe01 N006 91.37(5) . . ?
N002 Fe01 N004 175.48(5) . . ?
N001 Fe01 N004 91.15(5) . . ?
N006 Fe01 N004 80.95(5) . . ?
N002 Fe01 N003 92.26(5) . . ?
N001 Fe01 N003 172.09(5) . . ?
N006 Fe01 N003 95.79(5) . . ?
N004 Fe01 N003 86.68(5) . . ?
N002 Fe01 N005 90.03(5) . . ?
N001 Fe01 N005 91.32(5) . . ?
N006 Fe01 N005 174.46(5) . . ?
N004 Fe01 N005 94.15(5) . . ?
N003 Fe01 N005 81.27(5) . . ?
C020 N005 C016 117.55(11) . . ?
C020 N005 Fe01 128.68(9) . . ?
C016 N005 Fe01 113.66(9) . . ?
C032 N006 C028 118.41(13) . . ?
C032 N006 Fe01 127.15(12) . . ?
C028 N006 Fe01 114.42(10) . . ?
C015 N003 C003 117.36(11) . . ?
C015 N003 Fe01 114.66(9) . . ?
C003 N003 Fe01 127.47(9) . . ?
C027 N004 C021 118.94(13) . . ?
C027 N004 Fe01 115.43(10) . . ?
C021 N004 Fe01 125.19(9) . . ?
C002 N002 Fe01 168.15(11) . . ?
C001 N001 Fe01 162.48(11) . . ?
N003 C015 C016 116.40(12) . . ?
N005 C016 C017 122.92(12) . . ?
N005 C016 C015 113.33(11) . . ?
C017 C016 C015 123.73(12) . . ?
C004 C003 C008 120.00(12) . . ?
C004 C003 N003 120.25(12) . . ?
C008 C003 N003 119.74(12) . . ?
C022 C021 C026 120.38(13) . . ?
C022 C021 N004 120.07(12) . . ?
C026 C021 N004 119.47(12) . . ?
C023 C024 C025 118.47(13) . . ?
C023 C024 C1B 125.7(5) . . ?
C025 C024 C1B 115.6(5) . . ?
C023 C024 C1A 118.4(4) . . ?
C025 C024 C1A 123.1(4) . . ?
C008 C007 C006 121.14(13) . . ?
C013 C012 C011 119.59(13) . . ?
C011 C010 C009 121.03(13) . . ?
C023 C022 C021 119.77(13) . . ?
C007 C008 C003 119.73(13) . . ?
C026 C025 C024 121.37(13) . . ?
N002 C002 S002 179.51(13) . . ?
C003 C004 C005 119.88(13) . . ?
N005 C020 C019 122.60(13) . . ?
C004 C005 C006 121.19(13) . . ?
C010 C009 C014 118.18(13) . . ?
C010 C009 C006 121.16(12) . . ?
C014 C009 C006 120.62(13) . . ?
C016 C017 C018 118.83(13) . . ?
C005 C006 C007 118.04(12) . . ?
C005 C006 C009 120.12(13) . . ?
C007 C006 C009 121.81(12) . . ?
C019 C018 C017 118.54(13) . . ?
N001 C001 S001 177.00(13) . . ?
C012 C011 C010 120.10(14) . . ?
C025 C026 C021 119.27(13) . . ?
N006 C028 C029 122.64(16) . . ?
N006 C028 C027 113.27(12) . . ?
C029 C028 C027 124.09(16) . . ?
C013 C014 C009 120.86(14) . . ?
C012 C013 C014 120.25(14) . . ?
C022 C023 C024 120.72(13) . . ?
N004 C027 C028 115.84(14) . . ?
C018 C019 C020 119.51(13) . . ?
N006 C032 C031 121.42(18) . . ?
C030 C031 C032 120.08(17) . . ?
C030 C029 C028 118.49(18) . . ?
C031 C030 C029 118.93(16) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 116.7(5) . . ?
C6A C1A C024 122.4(5) . . ?
C3A C2A C1A 120.0 . . ?
C2A C3A C4A 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 124.5(7) . . ?
C6B C1B C024 115.0(7) . . ?
C1B C2B C3B 120.0 . . ?
C2B C3B C4B 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 1.9271(13) . ?
Fe01 N001 1.9336(12) . ?
Fe01 N006 1.9426(12) . ?
Fe01 N004 1.9521(12) . ?
Fe01 N003 1.9534(11) . ?
Fe01 N005 1.9555(11) . ?
S002 C002 1.6252(15) . ?
S001 C001 1.6256(14) . ?
N005 C020 1.3307(17) . ?
N005 C016 1.3464(16) . ?
N006 C032 1.3320(19) . ?
N006 C028 1.345(2) . ?
N003 C015 1.2824(16) . ?
N003 C003 1.4242(16) . ?
N004 C027 1.2765(18) . ?
N004 C021 1.4197(17) . ?
N002 C002 1.155(2) . ?
N001 C001 1.1502(18) . ?
C015 C016 1.4404(17) . ?
C016 C017 1.3736(18) . ?
C003 C004 1.374(2) . ?
C003 C008 1.3821(18) . ?
C021 C022 1.378(2) . ?
C021 C026 1.3805(19) . ?
C024 C023 1.383(2) . ?
C024 C025 1.386(2) . ?
C024 C1B 1.474(7) . ?
C024 C1A 1.490(5) . ?
C007 C008 1.3798(18) . ?
C007 C006 1.386(2) . ?
C012 C013 1.376(2) . ?
C012 C011 1.378(2) . ?
C010 C011 1.3810(19) . ?
C010 C009 1.3851(19) . ?
C022 C023 1.378(2) . ?
C025 C026 1.3722(19) . ?
C004 C005 1.3802(18) . ?
C020 C019 1.3773(18) . ?
C005 C006 1.3863(18) . ?
C009 C014 1.3868(19) . ?
C009 C006 1.4760(18) . ?
C017 C018 1.3781(19) . ?
C018 C019 1.372(2) . ?
C028 C029 1.381(2) . ?
C028 C027 1.438(2) . ?
C014 C013 1.3814(19) . ?
C032 C031 1.383(2) . ?
C031 C030 1.366(3) . ?
C029 C030 1.373(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 . ?
