Lithiation of palladated dihydropentacene: a new route for the introduction of substituents from both of electrophiles and nucleophiles to pentacene.
Wang, Yanqing; Nakajima, Kiyohiko; Song, Zhiyi; Takahashi, Tamotsu; Chemical communications (Cambridge, England) 54 (2018) 1265–1268; doi:10.1039/c7cc09535j

data_7121124
_publ_section_title
;
 Lithiation of palladated dihydropentacene: a new route for the
 introduction of substituents from both of electrophiles and nucleophiles
 to pentacene.
;
_journal_issue                   10
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1265
_journal_page_last               1268
_journal_paper_doi               10.1039/c7cc09535j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C58 H44 Br2 P2 Pd'
_chemical_formula_sum            'C58 H44 Br2 P2 Pd'
_chemical_formula_weight         1069.09
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-09-20 deposited with the CCDC.
2018-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.345(11)
_cell_angle_gamma                90.00
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_cell_length_b                   18.509(4)
_cell_length_c                   22.700(5)
_cell_measurement_reflns_used    30478
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.08
_cell_volume                     4786.7(19)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45109
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    2.162
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_exptl_absorpt_correction_T_min  0.3570
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.60
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_refine_diff_density_max         1.393
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10898
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_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+2.6422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                8373
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc09535j2.cif
_cod_data_source_block           tt271
_cod_depositor_comments          'Adding full bibliography for 7121124.cif.'
_cod_original_cell_volume        4787(2)
_cod_database_code               7121124