Experimental and Theoretical Investigations of Surface-Assisted Graphene Nanoribbon Synthesis Featuring Carbon-Fluorine Bond Cleavage.
Hayashi, Hironobu; Yamaguchi, Junichi; Jippo, Hideyuki; Hayashi, Ryunosuke; Aratani, Naoki; Ohfuchi, Mari; Sato, Shintaro; Yamada, Hiroko; ACS nano  (2017) –; doi:10.1021/acsnano.7b02316

data_4514125
_publ_section_title
;
 Experimental and Theoretical Investigations of Surface-Assisted Graphene
 Nanoribbon Synthesis Featuring Carbon-Fluorine Bond Cleavage.
;
_journal_name_full               'ACS nano'
_journal_paper_doi               10.1021/acsnano.7b02316
_journal_year                    2017
_chemical_formula_moiety         'C42 H20 Br2 F4'
_chemical_formula_sum            'C42 H20 Br2 F4'
_chemical_formula_weight         760.40
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 115.277(9)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   17.180(12)
_cell_length_b                   17.286(12)
_cell_length_c                   17.240(12)
_cell_measurement_reflns_used    2146
_cell_measurement_temperature    90
_cell_measurement_theta_max      24.02
_cell_measurement_theta_min      2.51
_cell_volume                     4630(6)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 '
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1137
_diffrn_reflns_av_unetI/netI     0.1408
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13224
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        23.497
_diffrn_reflns_theta_max         23.497
_diffrn_reflns_theta_min         1.401
_exptl_absorpt_coefficient_mu    2.683
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       prism
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.484
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         6821
_refine_ls_number_restraints     444
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1871
_refine_ls_R_factor_gt           0.1405
_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^)+(0.1187P)^2^+232.5253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3340
_refine_ls_wR_factor_ref         0.3615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4439
_reflns_number_total             6821
_reflns_threshold_expression     'I > 2\s'
_cod_data_source_file            nn7b02316_si_002.cif
_cod_data_source_block           70106HH_0ma
_cod_original_cell_volume        4629(6)
_cod_database_code               4514125
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.775
_shelx_estimated_absorpt_t_max   0.878
_shelx_res_checksum              88603
_shelx_hkl_checksum              48733