Tetrabenzocircumpyrene: a nanographene fragment with an embedded peripentacene core
Ruth Dorel; Carlos Manzano; Maricarmen Grisoli; We-Hyo Soe; Christian Joachim; Antonio M. Echavarren; Chem.Commun. 51 (2015) 6932–; doi:10.1039/C5cc00693G

data_7116969
_publ_section_title
;
 Tetrabenzocircumpyrene: a nanographene fragment with an embedded
 peripentacene core
;
_journal_name_full               Chem.Commun.
_journal_page_first              6932
_journal_paper_doi               10.1039/C5cc00693G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C78 H81.4'
_chemical_formula_weight         1018.83
_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
_audit_update_record
;
2014-11-24 deposited with the CCDC.
2015-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                72.252(2)
_cell_angle_beta                 84.027(2)
_cell_angle_gamma                87.900(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6054(2)
_cell_length_b                   18.7609(6)
_cell_length_c                   21.2252(8)
_cell_measurement_reflns_used    7092
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.86
_cell_measurement_theta_min      2.55
_cell_volume                     2868.66(16)
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25427
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_theta_min         1.14
_diffrn_source                   'Rotating anode X-ray tube'
_diffrn_source_current           70
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.9960
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1099
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1103
_refine_ls_number_reflns         15305
_refine_ls_number_restraints     852
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0603
_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^)+(0.0751P)^2^+0.6576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                9787
_reflns_number_total             15305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc00693g2.cif
_cod_data_source_block           rd393_0m
_cod_original_cell_volume        2868.67(16)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C78 H81.40'
_cod_database_code               7116969