Diindeno[1,2-b:2′,1′-n]perylene: a closed shell related Chichibabin's hydrocarbon, the synthesis, molecular packing, electronic and charge transport properties
Sbargoud, Kamal; Mamada, Masashi; Marrot, Jérôme; Tokito, Shizuo; Yassar, Abderrahim; Frigoli, Michel; Chem. Sci. 6 (2015) 3402–; doi:10.1039/C5SC00652J

data_1518908
_publ_section_title
;
 Diindeno[1,2-b:2&#x2032;,1&#x2032;-n]perylene: a closed shell related
 Chichibabin's hydrocarbon, the synthesis, molecular packing, electronic
 and charge transport properties
;
_journal_issue                   6
_journal_name_full               'Chem. Sci.'
_journal_page_first              3402
_journal_paper_doi               10.1039/C5SC00652J
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C59 H61 Si2'
_chemical_formula_weight         826.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-02-17 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_c                   36.832(2)
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_cell_measurement_temperature    200(2)
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_cell_measurement_theta_min      2.80
_cell_volume                     9540.0(10)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2039
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.112
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_exptl_crystal_colour            black
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_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0854P)^2^+8.1968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.2072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4355
_reflns_number_total             8431
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc00652j2.cif
_cod_data_source_block           M1
_cod_depositor_comments
'Adding full bibliography for 1518906--1518908.cif.'
_cod_database_code               1518908
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_exptl_absorpt_special_details   'Blessing, Acta Cryst. (1995) A51, 33-38'
_shelx_res_checksum              78971
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