Methoxy functionalisation: exerting synthetic control of the supramolecular and electronic structure of nitrogen-doped nanographenes
Lankani P. Wijesinghe; Buddhie S. Lankage; Gearoid M. O Maille; Sarath D. Perera; Deanne Nolan; Longsheng Wang; Sylvia M. Draper; Chem.Commun. 50 (2014) 10637–; doi:10.1039/C4cc03577A

data_7115573
_publ_section_title
;
 Methoxy functionalisation: exerting synthetic control of the
 supramolecular and electronic structure of nitrogen-doped nanographenes
;
_journal_name_full               Chem.Commun.
_journal_page_first              10637
_journal_paper_doi               10.1039/C4cc03577A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C59 H54 Cl0 Fe0 N2 O3'
_chemical_formula_weight         839.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.420(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8254(6)
_cell_length_b                   10.8398(4)
_cell_length_c                   29.3462(9)
_cell_measurement_temperature    293(2)
_cell_volume                     4677.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15062
_diffrn_reflns_theta_full        58.40
_diffrn_reflns_theta_max         58.40
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.9563
_exptl_absorpt_correction_T_min  0.9151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'blessing, Acta Cryst. 1995(A51) 33-38'
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         6139
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1178P)^2^+1.9945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2003
_reflns_number_gt                4864
_reflns_number_total             6139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc03577a2.cif
_cod_data_source_block           l
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7115573