Synthesis and Structural Characterization of a TCNQ Based Organic Semi-Conducting Material with a 2:5 Stoichiometry
Jinzhen Lu; Xiaohu Qu; Germanas Peleckis; John F Boas; Alan M Bond; Lisandra L Martin; Journal of Organic Chemistry 76 (2011) 10078–10082; doi:10.1021/jo2018334

data_4026793
_publ_contact_author_address
' School of Chemistry, Monash University, Clayton, Vic. 3800, Australia.'
_publ_contact_author_email       alan.bond@monash.edu,lisa.martin@monash.edu
_publ_contact_author_fax         ': 61399055142'
_publ_contact_author_name
'prof Alan M Bonda,a/prof Lisarandra L. Martina'
_publ_contact_author_phone       61399055142
_publ_section_title
;
 Synthesis and Structural Characterization of a TCNQ Based Organic
 Semi-Conducting Material with a 2:5 Stoichiometry
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10078
_journal_page_last               10082
_journal_paper_doi               10.1021/jo2018334
_journal_volume                  76
_journal_year                    2011
_chemical_formula_moiety         'C47 H50 N11 O'
_chemical_formula_sum            'C47 H50 N11 O'
_chemical_formula_weight         784.98
_chemical_name_common            \^ITBA2TCNQ5\^a
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.676(4)
_cell_angle_beta                 92.585(4)
_cell_angle_gamma                92.799(4)
_cell_formula_units_Z            2
_cell_length_a                   7.7869(6)
_cell_length_b                   16.4712(12)
_cell_length_c                   17.3078(13)
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.12
_cell_volume                     2175.5(3)
_computing_cell_refinement       'Bruker Apex2 v2.0'
_computing_data_collection       'Bruker Apex2 v2.0'
_computing_data_reduction        'Bruker Apex2 v2.0'
_computing_molecular_graphics    \^Ix-seed\^a
_computing_publication_material  \^ICIFTAB\^a
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker X8 APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27889
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_correction_T_min  0.9799
_exptl_absorpt_correction_type   \^Imulti-scan\^a
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_description       plate
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.054
_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     538
_refine_ls_number_reflns         7499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1031P)^2^+0.1780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.2022
_reflns_number_gt                4540
_reflns_number_total             7499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo2018334_si_002.cif
_cod_data_source_block
c:\data\docume~1\crysta1\lu9\work\workfo1\platon
_cod_database_code               4026793