Phase Change-Driven Radical Population and Electrical Conductivity Increases of Organic Radical Crystals by Mild Heating
Koo, Jin Young; Kwon, Taeyeon; Ahn, Yoolim; Choi, Hee Cheul; The Journal of Physical Chemistry C 125 (2021) 10991–10997; doi:10.1021/acs.jpcc.0c10644

data_1562685
_publ_section_title
;
 Phase Change-Driven Radical Population and Electrical Conductivity
 Increases of Organic Radical Crystals by Mild Heating
;
_journal_issue                   20
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              10991
_journal_page_last               10997
_journal_paper_doi               10.1021/acs.jpcc.0c10644
_journal_volume                  125
_journal_year                    2021
_chemical_formula_sum            'C12 H10 Cl1.19 N2 O0.4'
_chemical_formula_weight         230.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 102.511(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.0475(5)
_cell_length_b                   27.970(2)
_cell_length_c                   11.3860(8)
_cell_measurement_reflns_used    19474
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      35.57
_cell_measurement_theta_min      1.456
_cell_volume                     2191.1(3)
_computing_cell_refinement       'APEX2 software Suite'
_computing_data_collection       'APEX2 software Suite'
_computing_data_reduction        'APEX2 software Suite'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'Omega and phi scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.1189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19474
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.574
_diffrn_reflns_theta_min         1.456
_exptl_absorpt_coefficient_mu    0.361
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       Needle
_exptl_crystal_F_000             955
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.664
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         5036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.0795
_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^)+(0.1034P)^2^+0.8670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2230
_reflns_number_total             5036
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp0c10644_si_002.cif
_cod_data_source_block           H2PNZ_298K
_cod_depositor_comments
'Adding full bibliography for 1562684--1562685.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C12 H10 Cl1.19 N2 O0.40'
_cod_database_code               1562685
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              11956
_shelx_hkl_checksum              81218