Structure and Property Correlations in Heavy Atom Radical Conductors
Alicea A. Leitch; Xueyang Yu; Stephen M. Winter; Richard A. Secco; Paul A. Dube; Richard T. Oakley; Journal of the American Chemical Society 131 (2009) 7112–7125; doi:10.1021/ja900853t

data_4104399
_publ_section_title
;
 Structure and Property Correlations in Heavy Atom Radical Conductors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7112
_journal_page_last               7125
_journal_paper_doi               10.1021/ja900853t
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C6 H3 Cl N3 S2 Se2'
_chemical_formula_weight         374.60
_chemical_name_common            ClBPTSMe
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.338(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.1566(4)
_cell_length_b                   14.0039(12)
_cell_length_c                   16.4888(15)
_cell_measurement_reflns_used    1387
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      65.45
_cell_measurement_theta_min      4.15
_cell_volume                     957.04(15)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6396
_diffrn_reflns_theta_full        67.49
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         4.15
_exptl_absorpt_coefficient_mu    15.983
_exptl_absorpt_correction_T_max  0.850448
_exptl_absorpt_correction_T_min  0.045724
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+0.6931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                1247
_reflns_number_total             1661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900853t_si_002.cif
_cod_data_source_block           al12220m1
_cod_database_code               4104399