Synthesis, Optical, and Electronic Properties of Soluble Poly-p-phenylene Oligomers as Models for Molecular Wires
Moloy Banerjee; Ruchi Shukla; Rajendra Rathore; Journal of the American Chemical Society 131 (2009) 1780–1786; doi:10.1021/ja805102d

data_4103850
_publ_section_title
;
 Synthesis, Optical, and Electronic Properties of Soluble Poly-p-phenylene
 Oligomers as Models for Molecular Wires
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1780
_journal_page_last               1786
_journal_paper_doi               10.1021/ja805102d
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C42.5 H46 Cl6 Sb'
_chemical_formula_weight         891.24
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.753(2)
_cell_angle_beta                 92.355(2)
_cell_angle_gamma                103.755(2)
_cell_formula_units_Z            4
_cell_length_a                   9.9820(3)
_cell_length_b                   17.5147(6)
_cell_length_c                   24.8092(8)
_cell_measurement_reflns_used    8286
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67
_cell_measurement_theta_min      3
_cell_volume                     4137.1(2)
_computing_cell_refinement       'SAINT v7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 v2.0-2 (Bruker, 2005)'
_computing_data_reduction        'SADABS-2004/1 (Bruker, 2005)'
_computing_molecular_graphics    'XP v5.1 (Bruker, 1998)'
_computing_publication_material  'XCIF v6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 v.97-2 (Sheldrick, 1993-1997)'
_computing_structure_solution    'XS/SHELXTL v6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker APEX2 CCD detector'
_diffrn_measurement_method       '\w 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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34267
_diffrn_reflns_theta_full        67.16
_diffrn_reflns_theta_max         67.16
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    9.068
_exptl_absorpt_correction_T_max  0.6122
_exptl_absorpt_correction_T_min  0.2014
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'dark brown-violet'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1190
_refine_ls_number_reflns         13580
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.134
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+1.8957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0669
_reflns_number_gt                11968
_reflns_number_total             13580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805102d_si_001.cif
_cod_data_source_block           raj6ma
_cod_original_formula_sum        'C42.50 H46 Cl6 Sb'
_cod_database_code               4103850