Pressure-Induced Conductivity in a Neutral Nonplanar Spin-Localized Radical.
Souto, Manuel; Cui, HengBo; Peña-Álvarez, Miriam; Baonza, Valentín G; Jeschke, Harald O.; Tomic, Milan; Valentí, Roser; Blasi, Davide; Ratera, Imma; Rovira, Concepció; Veciana, Jaume; Journal of the American Chemical Society 138 (2016) 11517–11525; doi:10.1021/jacs.6b02888

data_4130398
_publ_section_title
;
 Pressure-Induced Conductivity in a Neutral Nonplanar Spin-Localized
 Radical.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11517
_journal_page_last               11525
_journal_paper_doi               10.1021/jacs.6b02888
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C35 H10 Cl14 N S4'
_chemical_formula_sum            'C35 H10 Cl14 N S4'
_chemical_formula_weight         1068.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 103.588(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.411(3)
_cell_length_b                   7.9517(16)
_cell_length_c                   30.177(6)
_cell_measurement_reflns_used    3509
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.44
_cell_measurement_theta_min      2.48
_cell_volume                     4061.0(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1286
_diffrn_reflns_av_unetI/netI     0.1847
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            64741
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.354
_diffrn_reflns_theta_min         2.040
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.791327
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       plate
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 2363 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.13(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         20060
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.2193
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0395P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1457
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                7063
_reflns_number_total             20060
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b02888_si_001.cif
_cod_data_source_block           souto10
_cod_original_cell_volume        4061.0(14)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4130398
_shelxl_version_number           2013-3
_shelx_res_checksum              72825
_shelx_hkl_checksum              94736