Magnetic-dielectric switching with wide hysteresis in an Fe(II) spin-crossover compound.
Ying, Ting-Ting; Chen, Yan-Cong; Ruan, Ze-Yu; Ni, Zhao-Ping; Tong, Ming-Liang; Dalton transactions (Cambridge, England : 2003)  (2025) –; doi:10.1039/d5dt02447a

data_7719913
_publ_section_title
;
 Magnetic-dielectric switching with wide hysteresis in an Fe(II)
 spin-crossover compound.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d5dt02447a
_journal_year                    2025
_chemical_formula_moiety
'C22 H18 Fe N10, 2(C2 F6 N O4 S2), H2 O, C11 H9 N5'
_chemical_formula_sum            'C37 H29 F12 Fe N17 O9 S4'
_chemical_formula_weight         1267.86
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-02-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-04-22 deposited with the CCDC.	2025-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0052(3)
_cell_length_b                   22.0866(7)
_cell_length_c                   25.7311(11)
_cell_measurement_reflns_used    6793
_cell_measurement_temperature    298.47(10)
_cell_measurement_theta_max      69.3330
_cell_measurement_theta_min      2.6410
_cell_volume                     5117.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.47(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -30.00  27.00   0.50    0.33    --  -55.56  19.00-120.00  114
  2  \w    -42.00 -16.00   0.50    0.33    --  -97.00  45.00-150.00   52
  3  \w    -74.00 -28.00   0.50    0.33    --  -97.00 135.00 -25.00   92
  4  \w    -27.00  16.00   0.50    0.33    --  -55.56  11.00 116.00   86
  5  \w     -9.00  17.00   0.50    0.08    --    0.00 -99.00 -30.00   52
  6  \w      9.00  45.00   0.50    0.08    --    0.00 -99.00  30.00   72
  7  \w     -2.00  25.00   0.50    0.08    --    0.00 -99.00   0.00   54
  8  \w     -4.00  44.00   0.50    0.08    --    0.00 -99.00 -90.00   96
  9  \w     56.00 117.00   0.50    0.33    --  111.12-135.00 -90.00  122
 10  \w     68.00  93.00   0.50    0.33    --  111.12-112.00-180.00   50
 11  \w     32.00  65.00   0.50    0.33    --  111.12-112.00-180.00   66
 12  \w     41.00  91.00   0.50    0.33    --  111.12 -95.00  90.00  100
 13  \w     48.00  97.00   0.50    0.33    --  111.12 -95.00 120.00   98
 14  \w    -32.00  24.00   0.50    0.33    --   55.56 -19.00-120.00  112
 15  \w     36.00  61.00   0.50    0.33    --  111.12 -61.00-150.00   50
 16  \w     36.00  62.00   0.50    0.33    --  111.12 -61.00 -60.00   52
 17  \w     38.00  63.00   0.50    0.33    --   55.56 -57.00-150.00   50
 18  \w    -20.00  15.00   0.50    0.33    --   55.56 -57.00-150.00   70
 19  \w     57.00 136.00   0.50    0.33    --   55.56 165.00  43.00  158
 20  \w     39.00  65.00   0.50    0.33    --  111.12 -61.00  30.00   52
 21  \w     40.00  68.00   0.50    0.33    --  111.12 -61.00 150.00   56
 22  \w     31.00  57.00   0.50    0.33    --  111.12  11.00 116.00   52
 23  \w     75.00 113.00   0.50    0.33    --  111.12  11.00 116.00   76
 24  \w    125.00 174.00   0.50    0.33    --  111.12  11.00 116.00   98
 25  \w    135.00 175.00   0.50    0.33    --  111.12  61.00-120.00   80
 26  \w     94.00 127.00   0.50    0.33    --  111.12  61.00-120.00   66
 27  \w   -174.00-148.00   0.50    0.33    --  -97.00-112.00-150.00   52
 28  \w   -138.00 -95.00   0.50    0.33    --  -97.00-112.00-150.00   86
 29  \w   -171.00-145.00   0.50    0.33    --  -97.00-117.00 167.00   52
 30  \w   -142.00-116.00   0.50    0.33    --  -97.00-117.00 167.00   52
 31  \w   -112.00 -87.00   0.50    0.33    --  -97.00-117.00 167.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0901752000
_diffrn_orient_matrix_UB_12      0.0094478000
_diffrn_orient_matrix_UB_13      -0.0502127000
_diffrn_orient_matrix_UB_21      0.1453714000
_diffrn_orient_matrix_UB_22      0.0053761000
_diffrn_orient_matrix_UB_23      -0.0312234000
_diffrn_orient_matrix_UB_31      -0.0010115000
_diffrn_orient_matrix_UB_32      -0.0689143000
_diffrn_orient_matrix_UB_33      -0.0093213000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26363
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.592
_diffrn_reflns_theta_max         66.592
_diffrn_reflns_theta_min         2.637
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.914
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       plate
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.042(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         9031
_refine_ls_number_restraints     1869
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1469
_refine_ls_R_factor_gt           0.1191
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+15.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3139
_refine_ls_wR_factor_ref         0.3394
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                6388
_reflns_number_total             9031
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02447a2.cif
_cod_data_source_block           exp_3114_auto
_cod_database_code               7719913
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         CHONFeSN
_chemical_oxdiff_usercomment     CHPO
_shelx_estimated_absorpt_t_max   0.614
_shelx_estimated_absorpt_t_min   0.568
_diffrn_oxdiff_digest_frames
;
01761b86b8c630abbfcce5d26c84d405cb00041ae76
;
_diffrn_oxdiff_digest_hkl
;
43becea953c4edaf525e52a242471f8f531b16
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.958(16)
 0.042(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 S3A-N17A = S4A-N17A
 1.69 with sigma of 0.02
 S2A-N16A = S1A-N16A
 1.69 with sigma of 0.02
 S3A-O5A = S3A-O6A = S4A-O7A = S4A-O8A
 1.43 with sigma of 0.001
 S4B-N17B = S3B-N17B
 1.69 with sigma of 0.02
 S4A-C37A = S3A-C36A
 1.76 with sigma of 0.02
 S2A-C35A = S1A-C34A
 1.76 with sigma of 0.01
 F3A-C34A = F1A-C34A = F2A-C34A = F6A-C35A = F4A-C35A = F5A-C35A
 1.39 with sigma of 0.02
 S3B-O5B = S3B-O6B = S4B-O7B = S4B-O8B
 1.43 with sigma of 0.01
 S1A-O1A = S1A-O2A = S2A-O4A = S2A-O3A
 1.43 with sigma of 0.01
 F10A-C37A = F11A-C37A = F12A-C37A = F7A-C36A = F8A-C36A = F9A-C36A
 1.39 with sigma of 0.02
 S2B-N16B = S1B-N16B
 1.69 with sigma of 0.02
 S4B-C37B = S3B-C36B
 1.76 with sigma of 0.02
 F9B-C36B = F8B-C36B = F7B-C36B = F10B-C37B = F12B-C37B = F11B-C37B
 1.39 with sigma of 0.02
 S2B-C35B = S1B-C34B
 1.76 with sigma of 0.02
 S1B-O1B = S1B-O2B = S2B-O4B = S2B-O3B
 1.43 with sigma of 0.02
 C20-C19 = C15-C14 = C9-C8 = C4-C3
 1.5 with sigma of 0.01
 F5B-C35B = F6B-C35B = F4B-C35B = F3B-C34B = F1B-C34B = F2B-C34B
 1.39 with sigma of 0.02
 C26-C25 = C31-C30 = C20-C19 = C15-C14 = C9-C8 = C4-C3
 1.5 with sigma of 0.01
 O7B-O5B
 2.6 with sigma of 0.01
 S4A-S3A
 2.76 with sigma of 0.04
 S1A-S2A
 2.76 with sigma of 0.04
 O7A-O8A = O6A-O5A
 2.55 with sigma of 0.04
 S4B-S3B
 2.76 with sigma of 0.01
 S3A-F9A = S3A-F8A = S3A-F7A = S4A-F11A = S4A-F12A = S4A-F10A
 2.581 with sigma of 0.04
 F12A-F10A = F12A-F11A = F11A-F10A = F9A-F7A = F9A-F8A = F8A-F7A
 2.27 with sigma of 0.04
 N16A-C35A = N16A-C34A
 2.818 with sigma of 0.04
 N17A-C37A = N17A-C36A
 2.818 with sigma of 0.04
 O7B-O8B = O6B-O5B
 2.55 with sigma of 0.04
 S2A-F6A = S2A-F4A = S2A-F5A = S1A-F3A = S1A-F2A = S1A-F1A
 2.581 with sigma of 0.04
 F6A-F4A = F5A-F4A = F6A-F5A = F3A-F1A = F3A-F2A = F2A-F1A
 2.27 with sigma of 0.04
 S4B-F10B = S4B-F12B = S4B-F11B = S3B-F9B = S3B-F8B = S3B-F7B
 2.581 with sigma of 0.04
 S1B-S2B
 2.76 with sigma of 0.04
 F8B-F7B = F9B-F8B = F9B-F7B = F12B-F10B = F12B-F11B = F11B-F10B
 2.27 with sigma of 0.04
 N17B-C36B = N17B-C37B
 2.818 with sigma of 0.04
 O6B-C36B = O5B-C36B = O7B-C37B = O8B-C37B
 2.52 with sigma of 0.04
 O5B-N17B = O6B-N17B = O7B-N17B = O8B-N17B
 2.65 with sigma of 0.04
 O4B-O3B = O1B-O2B
 2.55 with sigma of 0.04
 N16B-C34B = N16B-C35B
 2.818 with sigma of 0.04
 S2B-F5B = S2B-F6B = S2B-F4B = S1B-F3B = S1B-F1B = S1B-F2B
 2.581 with sigma of 0.04
 F3B-F1B = F2B-F1B = F3B-F2B = F6B-F4B = F6B-F5B = F5B-F4B
 2.27 with sigma of 0.04
 O5B-O6B = O7B-O8B
 2.55 with sigma of 0.04
 O5A-N17A \\sim O6A-N17A
 with sigma of 0.01
 O7A-N17A \\sim O8A-N17A
 with sigma of 0.01
 O5A-C36A \\sim O6A-C36A
 with sigma of 0.01
 O7A-C37A \\sim O8A-C37A
 with sigma of 0.01
 O4A-O3A \\sim O1A-O2A
 with sigma of 0.01
 N16A-C35A \\sim N16A-C34A
 with sigma of 0.02
 N17A-C37A \\sim N17A-C36A
 with sigma of 0.02
 O1A-N16A \\sim O2A-N16A \\sim O4A-N16A \\sim O3A-N16A
 with sigma of 0.01
 O4A-C35A \\sim O3A-C35A \\sim O1A-C34A \\sim O2A-C34A
 with sigma of 0.01
 O7B-N17B \\sim O8B-N17B \\sim O6B-N17B \\sim O5B-N17B
 with sigma of 0.01
 S2A-O4A \\sim S2A-O3A \\sim S1A-O1A \\sim S1A-O2A
 with sigma of 0.01
 O8B-C37B \\sim O7B-C37B \\sim O6B-C36B \\sim O5B-C36B
 with sigma of 0.01
 S2A-F6A \\sim S2A-F4A \\sim S2A-F5A \\sim S1A-F3A \\sim S1A-F2A \\sim S1A-F1A
 with sigma of 0.02
 F6A-F4A \\sim F5A-F4A \\sim F6A-F5A \\sim F3A-F1A \\sim F3A-F2A \\sim F2A-F1A
 with sigma of 0.02
 S4B-F10B \\sim S4B-F12B \\sim S4B-F11B \\sim S3B-F9B \\sim S3B-F8B \\sim
S3B-F7B
 with sigma of 0.02
 F8B-F7B \\sim F9B-F8B \\sim F9B-F7B \\sim F12B-F10B \\sim F12B-F11B \\sim
F11B-F10B
 with sigma of 0.02
 N17B-C36B \\sim N17B-C37B
 with sigma of 0.02
 O6B-C36B \\sim O5B-C36B \\sim O7B-C37B \\sim O8B-C37B
 with sigma of 0.01
 O5B-N17B \\sim O6B-N17B \\sim O7B-N17B \\sim O8B-N17B
 with sigma of 0.01
 O4B-N16B \\sim O3B-N16B \\sim O1B-N16B \\sim O2B-N16B
 with sigma of 0.02
 O4B-C35B \\sim O3B-C35B \\sim O1B-C34B \\sim O2B-C34B
 with sigma of 0.01
 N16B-C34B \\sim N16B-C35B
 with sigma of 0.02
 S2B-F5B \\sim S2B-F6B \\sim S2B-F4B \\sim S1B-F3B \\sim S1B-F1B \\sim S1B-F2B
 with sigma of 0.02
 F3B-F1B \\sim F2B-F1B \\sim F3B-F2B \\sim F6B-F4B \\sim F6B-F5B \\sim F5B-F4B
 with sigma of 0.02
 S4A-O7A \\sim S4A-O8A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
S4A \\sim F10A \\sim C37A \\sim F11A \\sim F12A \\sim N17A \\sim O8A \\sim O7A
\\sim S3A \\sim C36A \\sim O6A \\sim O5A \\sim F7A \\sim F8A \\sim F9A \\sim
N17B \\sim S3B \\sim O5B \\sim O6B \\sim C36B \\sim S4B \\sim F7B \\sim F8B
\\sim F9B \\sim O7B \\sim O8B \\sim C37B \\sim F10B \\sim F11B \\sim F12B:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
S2A \\sim F1A \\sim C34A \\sim F2A \\sim F3A \\sim S1A \\sim N16A \\sim O1A
\\sim O2A \\sim C35A \\sim O4A \\sim O3A \\sim F4A \\sim F5A \\sim F6A \\sim
S2B \\sim S1B \\sim O1B \\sim O2B \\sim N16B \\sim C34B \\sim F1B \\sim F2B
\\sim F3B \\sim O3B \\sim O4B \\sim C35B \\sim F4B \\sim F5B \\sim F6B: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
N13 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
N8 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C15: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
N9 \\sim C20 \\sim C21 \\sim C22 \\sim N10: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
N6 \\sim C12 \\sim C13 \\sim C14 \\sim N7: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N13) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(S3A) = Uanis(S3B)
Uanis(S4A) = Uanis(S4B)
Uanis(F10B) = Uanis(F11B) = Uanis(F12B) = Uanis(C37B) = Uanis(F10A) =
Uanis(F11A) = Uanis(F12A) = Uanis(C37A)
Uanis(S1B) = Uanis(S1A)
Uanis(S2B) = Uanis(S2A)
Uanis(F4B) = Uanis(F5B) = Uanis(F6B) = Uanis(C35B) = Uanis(F4A) = Uanis(F5A) =
Uanis(C35A) = Uanis(F6A)
Uanis(F1B) = Uanis(F2B) = Uanis(F3B) = Uanis(C34B) = Uanis(F1A) = Uanis(F2A) =
Uanis(F3A) = Uanis(C34A)
5. Rigid body (RIGU) restrains
 S1A, F1A, C34A, F2A, F3A, N16A, O1A, O2A, S2A, C35A, O4A, O3A, F4A, F5A, F6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 S3A, F10A, C37A, F11A, F12A, S4A, N17A, O8A, O7A, C36A, O6A, O5A, F7A, F8A, F9A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 S3B, O5B, O6B, N17B, C36B, S4B, F7B, F8B, F9B, O7B, O8B, C37B, F10B, F11B, F12B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C34B, S1B, O1B, O2B, N16B, S2B, F1B, F2B, F3B, O3B, O4B, C35B, F4B, F5B, F6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Sof(S3B)=Sof(S4B)=Sof(F7B)=Sof(F8B)=Sof(F9B)=Sof(F10B)=Sof(F11B)=Sof(F12B)=
 Sof(O5B)=Sof(O6B)=Sof(O7B)=Sof(O8B)=Sof(N17B)=Sof(C36B)=Sof(C37B)=1-FVAR(1)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(C37A)=Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(C36A)=
 Sof(S3A)=Sof(N17A)=Sof(S4A)=Sof(O8A)=Sof(O7A)=Sof(O6A)=Sof(O5A)=FVAR(1)
 Sof(S1B)=Sof(S2B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=
 Sof(O1B)=Sof(O2B)=Sof(O3B)=Sof(O4B)=Sof(N16B)=Sof(C34B)=Sof(C35B)=1-FVAR(2)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(C34A)=Sof(F4A)=Sof(F5A)=Sof(C35A)=Sof(F6A)=
 Sof(O4A)=Sof(S2A)=Sof(O3A)=Sof(N16A)=Sof(S1A)=Sof(O1A)=Sof(O2A)=FVAR(2)
7.a Free rotating group:
 O9(H9A,H9B)
7.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C1(H1A), C7(H7), C6(H6), C5(H5), N5(H5A), C11(H11), C10(H10),
 N6(H6A), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22),
 N10(H10A), N11(H11A), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29),
 N14(H14), C32(H32), C33(H33)
7.c Fitted pentagon refined as free rotating group:
 N1(N2,C3,C2,C1), N5(C11,C10,C9,N4), N6(C12,C13,C14,N7), N9(C20,C21,C22,N10),
 N11(C23,C24,C25,N12), N14(C31,C32,C33,N15)
7.d Fitted hexagon refined as free rotating group:
 N3(C8,C7,C6,C5,C4), N8(C15,C16,C17,C18,C19), N13(C26,C27,C28,C29,C30)
;
_shelx_res_checksum              9091
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.610
_oxdiff_exptl_absorpt_empirical_full_min 0.520