Synthesis of Graphene Nanoribbons by Ambient-Pressure Chemical Vapor Deposition and Device Integration.
Chen, Zongping; Zhang, Wen; Palma, Carlos-Andres; Lodi Rizzini, Alberto; Liu, Bilu; Abbas, Ahmad; Richter, Nils; Martini, Leonardo; Wang, Xiao-Ye; Cavani, Nicola; Lu, Hao; Mishra, Neeraj; Coletti, Camilla; Berger, Reinhard; Klappenberger, Florian; Kläui, Mathias; Candini, Andrea; Affronte, Marco; Zhou, Chongwu; De Renzi, Valentina; Del Pennino, Umberto; Barth, Johannes V.; Räder, Hans Joachim; Narita, Akimitsu; Feng, Xinliang; Müllen, Klaus; Journal of the American Chemical Society 138 (2016) 15488–15496; doi:10.1021/jacs.6b10374

data_4131163
_publ_section_title
;
 Synthesis of Graphene Nanoribbons by Ambient-Pressure Chemical Vapor
 Deposition and Device Integration.
;
_journal_issue                   47
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15488
_journal_page_last               15496
_journal_paper_doi               10.1021/jacs.6b10374
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C39 H23 Br2 N S'
_chemical_formula_sum            'C39 H23 Br2 N S'
_chemical_formula_weight         697.46
_chemical_name_systematic
;
4-(6,11-dibromo-1,4-diphenyl-3-(thiophen-3-yl)triphenylen-2-yl)pyridine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.704(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8233(3)
_cell_length_b                   24.3526(10)
_cell_length_c                   13.3575(4)
_cell_measurement_reflns_used    34998
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      2.18
_cell_volume                     3044.09(18)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      ' 226 frames, detector distance = 80 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28287
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.433
_diffrn_reflns_theta_min         2.276
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    2.761
_exptl_absorpt_correction_T_max  0.8338
_exptl_absorpt_correction_T_min  0.1702
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       plate
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Flack x determined using 3983 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         14122
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+7.9933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1276
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_full    0.877
_reflns_Friedel_fraction_max     0.847
_reflns_number_gt                10977
_reflns_number_total             14122
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b10374_si_002.cif
_cod_data_source_block           dbns
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               4131163
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.351
_shelx_estimated_absorpt_t_max   0.852
_shelx_res_checksum              38938
_shelx_hkl_checksum              85458