Orbitally Matched Edge-Doping in Graphene Nanoribbons.
Durr, Rebecca A.; Haberer, Danny; Lee, Yea-Lee; Blackwell, Raymond; Kalayjian, Alin Miksi; Marangoni, Tomas; Ihm, Jisoon; Louie, Steven G.; Fischer, Felix R.; Journal of the American Chemical Society  (2018) –; doi:10.1021/jacs.7b11886

data_4126961
_publ_section_title
;
 Orbitally Matched Edge-Doping in Graphene Nanoribbons.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b11886
_journal_year                    2018
_chemical_formula_sum            'C43 H26 Br2 Cl3 N'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_av_R_equivalents  0.0345
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_diffrn_reflns_theta_max         25.422
_diffrn_reflns_theta_min         1.441
_diffrn_source                   'microfocus sealed tube'
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_exptl_absorpt_correction_T_max  0.928
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_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0329
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+1.7145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                5639
_reflns_number_total             6333
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b11886_si_002.cif
_cod_data_source_block           fischer08
_cod_database_code               4126961
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.880
_shelx_estimated_absorpt_t_max   0.926
_shelx_res_checksum              88007
_shelx_hkl_checksum              64447