Carrier Concentration Dependent Conduction in Insulator-Doped Donor/Acceptor Chain Compounds
Masaki Nishio; Norihisa Hoshino; Wataru Kosaka; Tomoyuki Akutagawa; Hitoshi Miyasaka; Journal of the American Chemical Society 135 (2013) 17715–17718; doi:10.1021/ja409785a

data_4121225
_publ_section_title
;
 Carrier Concentration Dependent Conduction in Insulator-Doped
 Donor/Acceptor Chain Compounds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17715
_journal_page_last               17718
_journal_paper_doi               10.1021/ja409785a
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C57.50 H37.50 Cl4 N8 O12 Rh2 S2'
_chemical_formula_sum            'C57.5 H37.5 Cl4 N8 O12 Rh2 S2'
_chemical_formula_weight         1444.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                85.105(6)
_cell_angle_beta                 89.676(5)
_cell_angle_gamma                80.244(5)
_cell_formula_units_Z            2
_cell_length_a                   10.4070(16)
_cell_length_b                   16.616(3)
_cell_length_c                   17.220(3)
_cell_measurement_reflns_used    6319
_cell_measurement_temperature    97
_cell_measurement_theta_max      30.96
_cell_measurement_theta_min      1.99
_cell_volume                     2923.8(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      97
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20134
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       prism
_exptl_crystal_F_000             1449.00
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.012
_refine_diff_density_max         1.440
_refine_diff_density_min         -1.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     793
_refine_ls_number_reflns         10071
_refine_ls_number_restraints     122
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0721P)^2^+4.8783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1672
_reflns_number_gt                6740
_reflns_number_total             10097
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja409785a_si_003.cif
_cod_data_source_block           1-D_Rh-BTDA-TCNQ_2_hm
_cod_original_cell_volume        2923.8(8)
_cod_original_formula_sum        'C57.50 H37.50 Cl4 N8 O12 Rh2 S2'
_cod_database_code               4121225