Atomically precise edge chlorination of nanographenes and its application in graphene nanoribbons
Yuan-Zhi Tan; Bo Yang; Khaled Parvez; Akimitsu Narita; Silvio Osella; David Beljonne; Xinliang Feng; Klaus Mullen; Nature Communications 4 (2013) 2646–; doi:10.1038/ncomms3646

data_1548323
_publ_section_title
;
 Atomically precise edge chlorination of nanographenes and its application
 in graphene nanoribbons
;
_journal_name_full               'Nature Communications'
_journal_page_first              2646
_journal_paper_doi               10.1038/ncomms3646
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C42 Cl18, 2 (C S2)'
_chemical_formula_sum            'C44 Cl18 S4'
_chemical_formula_weight         1294.82
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                86.48(3)
_cell_angle_beta                 88.75(3)
_cell_angle_gamma                75.41(3)
_cell_formula_units_Z            1
_cell_length_a                   9.1469(18)
_cell_length_b                   10.368(2)
_cell_length_c                   12.092(2)
_cell_measurement_temperature    193(2)
_cell_volume                     1107.6(4)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1955
_diffrn_reflns_av_unetI/netI     0.1352
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13231
_diffrn_reflns_theta_full        64.00
_diffrn_reflns_theta_max         64.00
_diffrn_reflns_theta_min         3.66
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    12.292
_exptl_absorpt_correction_T_max  0.9411
_exptl_absorpt_correction_T_min  0.6391
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1578
_refine_ls_R_factor_gt           0.0910
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1522P)^2^+0.2493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2284
_refine_ls_wR_factor_ref         0.2833
_reflns_number_gt                1816
_reflns_number_total             3517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1107.7(4)
_cod_database_code               1548323
_olex2_refinement_description
;
;