#------------------------------------------------------------------------------
#$Date: 2023-10-07 02:57:14 +0300 (Sat, 07 Oct 2023) $
#$Revision: 286839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/21/2312186.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_2312186
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                 115.7968(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2408(2)
_cell_length_b                   12.45760(10)
_cell_length_c                   17.2210(2)
_cell_measurement_reflns_used    11842
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.425
_cell_measurement_theta_min      1.86
_cell_volume                     3330.11(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 0.940
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.63582
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.940
_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            25032
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        22.426
_diffrn_reflns_theta_max         25.079
_diffrn_reflns_theta_min         1.875
_exptl_absorpt_coefficient_mu    0.452
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0079(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   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7772
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0380
_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)+(0.0533P)²+0.7676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6828
_reflns_number_total             7772
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Bia_Pmono_231K.cif
_cod_data_source_block           SC2_231K
_cod_depositor_comments
'Adding full bibliography for 2312165--2312274.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312186
_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 0.75860(2) 0.30339(2) 0.82420(2) 0.04853(9) Uani 1 1 d . . . . .
S002 S 0.54525(3) 0.34173(4) 0.92160(3) 0.06320(13) Uani 1 1 d . . . . .
S001 S 0.95180(4) 0.11657(4) 1.07053(3) 0.07033(15) Uani 1 1 d . . . . .
N005 N 0.71094(9) 0.14319(10) 0.79382(8) 0.0462(3) Uani 1 1 d . . . . .
N006 N 0.81066(11) 0.45606(12) 0.82141(10) 0.0626(4) Uani 1 1 d . . . . .
N003 N 0.66776(9) 0.31031(10) 0.68808(8) 0.0462(3) Uani 1 1 d . . . . .
N004 N 0.84804(9) 0.27462(11) 0.76641(8) 0.0467(3) Uani 1 1 d . . . . .
N002 N 0.67118(13) 0.36016(18) 0.86529(12) 0.0773(5) Uani 1 1 d . . . . .
N001 N 0.84728(11) 0.25539(13) 0.94347(10) 0.0611(4) Uani 1 1 d . . . . .
C015 C 0.63928(11) 0.21925(13) 0.65511(10) 0.0502(3) Uani 1 1 d . . . . .
H015 H 0.604428 0.212903 0.596236 0.060 Uiso 1 1 calc R U . . .
C016 C 0.66154(10) 0.12530(13) 0.70994(10) 0.0477(3) Uani 1 1 d . . . . .
C003 C 0.64814(10) 0.40010(12) 0.63207(10) 0.0472(3) Uani 1 1 d . . . . .
C021 C 0.85767(10) 0.17704(13) 0.72953(10) 0.0466(3) Uani 1 1 d . . . . .
C024 C 0.86600(11) -0.01766(14) 0.65595(11) 0.0526(4) Uani 1 1 d D . . . .
C007 C 0.60367(12) 0.58307(14) 0.60249(11) 0.0552(4) Uani 1 1 d . . . . .
H007 H 0.585861 0.646205 0.618665 0.066 Uiso 1 1 calc R U . . .
C012 C 0.56871(15) 0.85390(17) 0.36492(15) 0.0714(5) Uani 1 1 d . . . . .
H012 H 0.561246 0.913788 0.330139 0.086 Uiso 1 1 calc R U . . .
C010 C 0.55970(12) 0.66510(16) 0.38049(12) 0.0578(4) Uani 1 1 d . . . . .
H010 H 0.545199 0.597507 0.355337 0.069 Uiso 1 1 calc R U . . .
C022 C 0.83932(12) 0.17140(14) 0.64321(11) 0.0538(4) Uani 1 1 d . . . . .
H022 H 0.823750 0.233088 0.609438 0.065 Uiso 1 1 calc R U . . .
C008 C 0.62347(12) 0.49537(14) 0.65608(11) 0.0533(4) Uani 1 1 d . . . . .
H008 H 0.620292 0.500057 0.708516 0.064 Uiso 1 1 calc R U . . .
C025 C 0.88357(11) -0.01068(14) 0.74225(11) 0.0522(4) Uani 1 1 d . . . . .
H025 H 0.898248 -0.072450 0.775932 0.063 Uiso 1 1 calc R U . . .
C002 C 0.61893(13) 0.35172(15) 0.88889(11) 0.0558(4) Uani 1 1 d . . . . .
C004 C 0.65380(12) 0.39493(13) 0.55517(11) 0.0533(4) Uani 1 1 d . . . . .
H004 H 0.670568 0.331303 0.538609 0.064 Uiso 1 1 calc R U . . .
C020 C 0.73143(11) 0.05988(14) 0.84714(11) 0.0533(4) Uani 1 1 d . . . . .
H020 H 0.764920 0.071733 0.905682 0.064 Uiso 1 1 calc R U . . .
C005 C 0.63479(12) 0.48331(14) 0.50259(11) 0.0549(4) Uani 1 1 d . . . . .
H005 H 0.638887 0.478585 0.450609 0.066 Uiso 1 1 calc R U . . .
C009 C 0.59300(11) 0.67470(13) 0.46901(12) 0.0522(4) Uani 1 1 d . . . . .
C017 C 0.63317(13) 0.02464(15) 0.67812(12) 0.0614(4) Uani 1 1 d . . . . .
H017 H 0.598932 0.014348 0.619511 0.074 Uiso 1 1 calc R U . . .
C006 C 0.60963(11) 0.57951(13) 0.52512(11) 0.0503(3) Uani 1 1 d . . . . .
C018 C 0.65608(14) -0.06084(15) 0.73412(14) 0.0671(5) Uani 1 1 d . . . . .
H018 H 0.638180 -0.129979 0.713903 0.081 Uiso 1 1 calc R U . . .
C001 C 0.89116(12) 0.19875(13) 0.99714(11) 0.0518(4) Uani 1 1 d . . . . .
C011 C 0.54756(13) 0.75391(17) 0.32870(14) 0.0659(5) Uani 1 1 d . . . . .
H011 H 0.525000 0.745923 0.269182 0.079 Uiso 1 1 calc R U . . .
C026 C 0.87972(10) 0.08569(13) 0.77902(10) 0.0488(3) Uani 1 1 d . . . . .
H026 H 0.891985 0.089091 0.837170 0.059 Uiso 1 1 calc R U . . .
C028 C 0.86728(13) 0.46009(15) 0.78735(13) 0.0626(5) Uani 1 1 d . . . . .
C014 C 0.61257(15) 0.77679(15) 0.50366(14) 0.0659(5) Uani 1 1 d . . . . .
H014 H 0.634174 0.785707 0.563030 0.079 Uiso 1 1 calc R U . . .
C013 C 0.60074(17) 0.86535(16) 0.45212(16) 0.0756(6) Uani 1 1 d . . . . .
H013 H 0.614618 0.933259 0.476784 0.091 Uiso 1 1 calc R U . . .
C023 C 0.84405(12) 0.07499(15) 0.60727(11) 0.0579(4) Uani 1 1 d . . . . .
H023 H 0.832302 0.071962 0.549237 0.069 Uiso 1 1 calc R U . . .
C027 C 0.88273(12) 0.35920(14) 0.75518(12) 0.0572(4) Uani 1 1 d . . . . .
H027 H 0.917688 0.356349 0.726601 0.069 Uiso 1 1 calc R U . . .
C019 C 0.70538(13) -0.04274(15) 0.81965(13) 0.0612(4) Uani 1 1 d . . . . .
H019 H 0.721132 -0.099240 0.858833 0.073 Uiso 1 1 calc R U . . .
C032 C 0.79349(19) 0.54758(19) 0.85160(14) 0.0867(8) Uani 1 1 d . . . . .
H032 H 0.753974 0.547166 0.874972 0.104 Uiso 1 1 calc R U . . .
C031 C 0.8335(3) 0.6430(2) 0.8487(2) 0.1133(12) Uani 1 1 d . . . . .
H031 H 0.820490 0.705833 0.869630 0.136 Uiso 1 1 calc R U . . .
C029 C 0.90949(19) 0.55285(18) 0.78392(18) 0.0908(8) Uani 1 1 d . . . . .
H029 H 0.949103 0.552150 0.760669 0.109 Uiso 1 1 calc R U . . .
C030 C 0.8921(3) 0.6447(2) 0.8151(2) 0.1158(12) Uani 1 1 d . . . . .
H030 H 0.919633 0.708359 0.813580 0.139 Uiso 1 1 calc R U . . .
C1A C 0.8707(7) -0.1234(4) 0.6173(7) 0.061(2) Uani 0.57(3) 1 d DG . P A 1
C2A C 0.8250(7) -0.2080(6) 0.6300(6) 0.0827(19) Uani 0.57(3) 1 d G . P A 1
H2A H 0.789963 -0.196131 0.657682 0.099 Uiso 0.57(3) 1 calc R U P A 1
C3A C 0.8315(8) -0.3103(5) 0.6012(6) 0.099(2) Uani 0.57(3) 1 d G . P A 1
H3A H 0.800919 -0.366968 0.609742 0.119 Uiso 0.57(3) 1 calc R U P A 1
C4A C 0.8839(8) -0.3281(7) 0.5598(7) 0.089(3) Uani 0.57(3) 1 d G . P A 1
H4A H 0.888263 -0.396565 0.540592 0.107 Uiso 0.57(3) 1 calc R U P A 1
C5A C 0.9296(6) -0.2435(11) 0.5471(6) 0.084(2) Uani 0.57(3) 1 d G . P A 1
H5A H 0.964650 -0.255325 0.519384 0.101 Uiso 0.57(3) 1 calc R U P A 1
C6A C 0.9231(6) -0.1411(9) 0.5758(7) 0.0719(16) Uani 0.57(3) 1 d G . P A 1
H6A H 0.953693 -0.084486 0.567323 0.086 Uiso 0.57(3) 1 calc R U P A 1
C1B C 0.8771(9) -0.1186(7) 0.6201(9) 0.067(3) Uani 0.43(3) 1 d DG . P A 2
C2B C 0.8454(11) -0.2169(9) 0.6316(8) 0.080(2) Uani 0.43(3) 1 d G . P A 2
H2B H 0.813897 -0.220894 0.663705 0.095 Uiso 0.43(3) 1 calc R U P A 2
C3B C 0.8607(13) -0.3092(6) 0.5950(7) 0.090(3) Uani 0.43(3) 1 d G . P A 2
H3B H 0.839454 -0.374920 0.602702 0.108 Uiso 0.43(3) 1 calc R U P A 2
C4B C 0.9077(10) -0.3032(10) 0.5470(6) 0.087(3) Uani 0.43(3) 1 d G . P A 2
H4B H 0.917985 -0.364894 0.522523 0.105 Uiso 0.43(3) 1 calc R U P A 2
C5B C 0.9395(7) -0.2049(14) 0.5355(8) 0.084(3) Uani 0.43(3) 1 d G . P A 2
H5B H 0.970960 -0.200844 0.503346 0.100 Uiso 0.43(3) 1 calc R U P A 2
C6B C 0.9242(9) -0.1126(10) 0.5720(9) 0.077(2) Uani 0.43(3) 1 d G . P A 2
H6B H 0.945403 -0.046817 0.564347 0.093 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
N001 Fe01 N002 95.44(7) . . ?
N001 Fe01 N006 98.44(7) . . ?
N002 Fe01 N006 94.63(8) . . ?
N001 Fe01 N005 90.72(6) . . ?
N002 Fe01 N005 98.32(7) . . ?
N006 Fe01 N005 163.35(6) . . ?
N001 Fe01 N003 164.63(6) . . ?
N002 Fe01 N003 93.75(6) . . ?
N006 Fe01 N003 93.06(5) . . ?
N005 Fe01 N003 75.75(5) . . ?
N001 Fe01 N004 92.41(6) . . ?
N002 Fe01 N004 168.14(7) . . ?
N006 Fe01 N004 75.39(6) . . ?
N005 Fe01 N004 90.44(5) . . ?
N003 Fe01 N004 80.62(5) . . ?
C020 N005 C016 117.98(14) . . ?
C020 N005 Fe01 127.09(11) . . ?
C016 N005 Fe01 114.62(10) . . ?
C032 N006 C028 117.7(2) . . ?
C032 N006 Fe01 126.16(19) . . ?
C028 N006 Fe01 116.17(12) . . ?
C015 N003 C003 118.02(14) . . ?
C015 N003 Fe01 113.75(11) . . ?
C003 N003 Fe01 127.51(10) . . ?
C027 N004 C021 119.39(15) . . ?
C027 N004 Fe01 113.83(12) . . ?
C021 N004 Fe01 125.87(10) . . ?
C002 N002 Fe01 154.53(19) . . ?
C001 N001 Fe01 158.73(15) . . ?
N003 C015 C016 119.37(15) . . ?
N005 C016 C017 122.19(15) . . ?
N005 C016 C015 115.67(14) . . ?
C017 C016 C015 122.13(15) . . ?
C004 C003 C008 119.30(15) . . ?
C004 C003 N003 121.56(14) . . ?
C008 C003 N003 119.13(14) . . ?
C026 C021 C022 119.89(15) . . ?
C026 C021 N004 119.25(14) . . ?
C022 C021 N004 120.70(14) . . ?
C023 C024 C025 118.30(16) . . ?
C023 C024 C1B 121.3(5) . . ?
C025 C024 C1B 120.3(6) . . ?
C023 C024 C1A 121.4(4) . . ?
C025 C024 C1A 120.3(4) . . ?
C008 C007 C006 121.43(15) . . ?
C013 C012 C011 119.79(19) . . ?
C011 C010 C009 121.19(19) . . ?
C023 C022 C021 120.03(16) . . ?
C007 C008 C003 120.02(16) . . ?
C026 C025 C024 121.23(15) . . ?
N002 C002 S002 179.13(19) . . ?
C003 C004 C005 120.19(15) . . ?
N005 C020 C019 122.83(16) . . ?
C004 C005 C006 121.56(16) . . ?
C010 C009 C014 117.54(17) . . ?
C010 C009 C006 121.46(16) . . ?
C014 C009 C006 120.98(17) . . ?
C016 C017 C018 118.99(17) . . ?
C007 C006 C005 117.49(15) . . ?
C007 C006 C009 122.05(15) . . ?
C005 C006 C009 120.43(15) . . ?
C019 C018 C017 118.98(17) . . ?
N001 C001 S001 178.39(17) . . ?
C012 C011 C010 120.0(2) . . ?
C025 C026 C021 119.65(15) . . ?
N006 C028 C029 123.2(2) . . ?
N006 C028 C027 115.23(16) . . ?
C029 C028 C027 121.6(2) . . ?
C013 C014 C009 121.3(2) . . ?
C012 C013 C014 120.2(2) . . ?
C022 C023 C024 120.91(16) . . ?
N004 C027 C028 119.14(18) . . ?
C018 C019 C020 119.01(17) . . ?
N006 C032 C031 121.2(3) . . ?
C030 C031 C032 120.1(3) . . ?
C030 C029 C028 118.7(3) . . ?
C029 C030 C031 119.2(3) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C024 117.0(5) . . ?
C6A C1A C024 122.9(5) . . ?
C1A C2A C3A 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 124.8(8) . . ?
C6B C1B C024 115.2(8) . . ?
C1B C2B C3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C3B C4B C5B 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 N001 2.0446(16) . ?
Fe01 N002 2.0497(19) . ?
Fe01 N006 2.1125(17) . ?
Fe01 N005 2.1348(13) . ?
Fe01 N003 2.1818(13) . ?
Fe01 N004 2.1983(14) . ?
S002 C002 1.603(2) . ?
S001 C001 1.6088(18) . ?
N005 C020 1.328(2) . ?
N005 C016 1.338(2) . ?
N006 C032 1.339(3) . ?
N006 C028 1.341(3) . ?
N003 C015 1.268(2) . ?
N003 C003 1.418(2) . ?
N004 C027 1.267(2) . ?
N004 C021 1.414(2) . ?
N002 C002 1.143(3) . ?
N001 C001 1.147(2) . ?
C015 C016 1.447(2) . ?
C016 C017 1.371(2) . ?
C003 C004 1.371(2) . ?
C003 C008 1.383(2) . ?
C021 C026 1.373(2) . ?
C021 C022 1.380(2) . ?
C024 C023 1.379(3) . ?
C024 C025 1.384(2) . ?
C024 C1B 1.450(7) . ?
C024 C1A 1.494(5) . ?
C007 C008 1.374(2) . ?
C007 C006 1.381(2) . ?
C012 C013 1.363(3) . ?
C012 C011 1.369(3) . ?
C010 C011 1.379(3) . ?
C010 C009 1.381(3) . ?
C022 C023 1.370(2) . ?
C025 C026 1.372(2) . ?
C004 C005 1.372(2) . ?
C020 C019 1.369(2) . ?
C005 C006 1.386(2) . ?
C009 C014 1.383(3) . ?
C009 C006 1.477(2) . ?
C017 C018 1.374(3) . ?
C018 C019 1.361(3) . ?
C028 C029 1.381(3) . ?
C028 C027 1.444(3) . ?
C014 C013 1.374(3) . ?
C032 C031 1.386(5) . ?
C031 C030 1.365(5) . ?
C029 C030 1.352(4) . ?
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 . ?
