Magnetoresistance effect of pyridine-capped <i>s</i>-indacene-based conjugated radicals.
Wei, Xuyang; Li, Dong; Liu, Xitong; Zhang, Weifeng; Li, Hao; Yang, Shuai; Luo, Hao; Yu, Gui; Materials horizons 12 (2025) 1524–1531; doi:10.1039/d4mh01114g

data_1573306
_publ_section_title
;
 Magnetoresistance effect of pyridine-capped <i>s</i>-indacene-based
 conjugated radicals.
;
_journal_issue                   5
_journal_name_full               'Materials horizons'
_journal_page_first              1524
_journal_page_last               1531
_journal_paper_doi               10.1039/d4mh01114g
_journal_volume                  12
_journal_year                    2025
_chemical_formula_moiety         '0.5(H2 O), C36 H30 N2'
_chemical_formula_sum            'C36 H31 N2 O0.5'
_chemical_formula_weight         499.63
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-12-09 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.6586(11)
_cell_length_b                   12.8689(5)
_cell_length_c                   9.8744(3)
_cell_measurement_reflns_used    3843
_cell_measurement_temperature    169.99(12)
_cell_measurement_theta_max      74.3600
_cell_measurement_theta_min      4.4530
_cell_volume                     2752.22(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(12)
_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 0.965
_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    -58.00 -33.00   0.50    1.00    --  -47.45 102.00 161.00   50
  2  \w   -102.00 -63.00   0.50    4.00    --  -99.00  77.00 150.00   78
  3  \w   -106.00 -61.00   0.50    4.00    --  -99.00 102.00 161.00   90
  4  \w    -55.00 -27.00   0.50    4.00    --  -99.00  61.00   0.00   56
  5  \w    -58.00 -28.00   0.50    4.00    --  -99.00  61.00 -60.00   60
  6  \w    -68.00 -43.00   0.50    4.00    --  -99.00  61.00 -30.00   50
  7  \w     -2.00  24.00   0.50    1.00    --  -47.45  38.00-120.00   52
  8  \w    -25.00  18.00   0.50    1.00    --   47.45 -19.00-120.00   86
  9  \w     48.00  74.00   0.50    4.00    --  103.25 -61.00  30.00   52
 10  \w     66.00  92.00   0.50    4.00    --  103.25-102.00  57.00   52
 11  \w     38.00  68.00   0.50    4.00    --  103.25 -61.00 150.00   60
 12  \w     31.00  64.00   0.50    4.00    --  103.25 -61.00  90.00   66
 13  \w     35.00  68.00   0.50    4.00    --  103.25 -61.00 120.00   66
 14  \w     97.00 123.00   0.50    4.00    --  103.25  15.00  90.00   52
 15  \w    132.00 160.00   0.50    4.00    --  103.25  15.00  90.00   56
 16  \w     94.00 169.00   0.50    4.00    --  103.25 102.00 161.00  150
 17  \w    102.00 165.00   0.50    4.00    --  103.25  61.00 120.00  126
 18  \w     91.00 169.00   0.50    4.00    --  103.25  45.00 150.00  156
 19  \w     81.00 120.00   0.50    4.00    --  103.25 125.00-150.00   78
 20  \w    125.00 169.00   0.50    4.00    --  103.25 125.00-150.00   88
 21  \w     98.00 124.00   0.50    4.00    --  103.25  15.00-180.00   52
 22  \w    128.00 155.00   0.50    4.00    --  103.25  15.00-180.00   54
 23  \w     -1.00  82.00   0.50    1.00    --   47.45-102.00  57.00  166
 24  \w    -16.00  28.00   0.50    1.00    --   47.45 -19.00 150.00   88
 25  \w   -118.00 -75.00   0.50    1.00    --  -47.45-125.00  90.00   86
 26  \w   -167.00-138.00   0.50    4.00    --  -99.00-102.00  57.00   58
 27  \w   -114.00 -74.00   0.50    1.00    --  -47.45-125.00-180.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0674438000
_diffrn_orient_matrix_UB_12      0.0378171000
_diffrn_orient_matrix_UB_13      -0.0013566000
_diffrn_orient_matrix_UB_21      0.0211552000
_diffrn_orient_matrix_UB_22      -0.1080285000
_diffrn_orient_matrix_UB_23      -0.0487684000
_diffrn_orient_matrix_UB_31      -0.0076063000
_diffrn_orient_matrix_UB_32      0.0351890000
_diffrn_orient_matrix_UB_33      -0.1482333000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18848
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.081
_diffrn_reflns_theta_min         3.996
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       plate
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 1418 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0707P)^2^+0.8968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1520
_reflns_Friedel_coverage         0.721
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                4109
_reflns_number_total             5406
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh01114g2.cif
_cod_data_source_block           tx9555
_cod_depositor_comments
'Adding full bibliography for 1573306--1573307.cif.'
_cod_original_formula_sum        'C36 H31 N2 O0.50'
_cod_database_code               1573306
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHN
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H1A(0.5) H1B(0.5)
3.a Riding coordinates:
 O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C12(H12), C13(H13), C14(H14), C17(H17),
 C21(H21), C23(H23), C30(H30), C32(H32)
3.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_shelx_res_checksum              67590
_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 1.542
_oxdiff_exptl_absorpt_empirical_full_min 0.623