Toward cove-edged low band gap graphene nanoribbons.
Liu, Junzhi; Li, Bo-Wei; Tan, Yuan-Zhi; Giannakopoulos, Angelos; Sanchez-Sanchez, Carlos; Beljonne, David; Ruffieux, Pascal; Fasel, Roman; Feng, Xinliang; Müllen, Klaus; Journal of the American Chemical Society 137 (2015) 6097–6103; doi:10.1021/jacs.5b03017

data_4123797
_publ_section_title
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 Toward cove-edged low band gap graphene nanoribbons.
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_journal_issue                   18
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6097
_journal_page_last               6103
_journal_paper_doi               10.1021/jacs.5b03017
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C36 H20 Br2'
_chemical_formula_sum            'C36 H20 Br2'
_chemical_formula_weight         612.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                66.599(5)
_cell_angle_beta                 74.656(6)
_cell_angle_gamma                70.773(5)
_cell_formula_units_Z            2
_cell_length_a                   9.1841(7)
_cell_length_b                   12.3092(9)
_cell_length_c                   12.8385(9)
_cell_measurement_reflns_used    10549
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.62
_cell_volume                     1242.61(17)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014 (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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      ' 207 frames, detector distance = 70 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  0.0433
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12252
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         27.995
_diffrn_reflns_theta_min         2.623
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    3.288
_exptl_absorpt_correction_T_max  0.5817
_exptl_absorpt_correction_T_min  0.2795
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+0.7880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4319
_reflns_number_total             5951
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b03017_si_002.cif
_cod_data_source_block           bisc
_cod_database_code               4123797
_shelx_estimated_absorpt_t_min   0.353
_shelx_estimated_absorpt_t_max   0.605