Graphitic Molecules with Partial "Zig/Zag" Periphery
Zhaohui Wang; Željko Tomović; Marcel Kastler; Ramona Pretsch; Fabrizia Negri; Volker Enkelmann; Klaus Müllen; Journal of the American Chemical Society 126 (2004) 7794–7795; doi:10.1021/ja048580d

data_4112699
_publ_contact_author_address
;                                                                               
Max Planck Institute for Polymer Research                                       
Postfach 3148                                                                   
D-55021 MAINZ                                                                   
Germany                                                                         
;
_publ_contact_author_email       ' ve@mpip-mainz.mpg.de '
_publ_contact_author_fax         ' Int+6131 379100 '
_publ_contact_author_name        'Volker Enkelmann'
_publ_contact_author_phone       ' Int+6131 379130 '
_publ_section_title
;
 Graphitic Molecules with Partial "Zig/Zag" Periphery
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7794
_journal_page_last               7795
_journal_paper_doi               10.1021/ja048580d
_journal_volume                  126
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C80 H94 '
_chemical_formula_sum            'C80 H94'
_chemical_formula_weight         1055.63
_chemical_name_systematic
;                                                                               
?                                                                               
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-13-01
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.2333(6)
_cell_length_b                   24.8954(8)
_cell_length_c                   29.6704(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     12729.5(7)
_computing_cell_refinement
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_molecular_graphics
; 
 CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
 SHELXS 86 (Sheldrick, 1986) 
;
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
; 
Enraf Nonius Kappa CCD 
;
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.07
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            79339
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         4.31
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SORTAV (Blessing) 
;
_exptl_crystal_colour            ' orange '
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             4603.038
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9609
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         6454
_refine_ls_R_factor_gt           0.0804
_refine_ls_shift/su_max          0.469375
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Tukey and Prince 
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 
 
 23.5 -0.695 20.7 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0943
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                6454
_reflns_number_total             10751
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            ja048580dsi20040311_125156.cif
_cod_data_source_block           whbc
_cod_original_cell_volume        2729.5(7)
_cod_original_formula_sum        ' C80 H94 '
_cod_database_code               4112699