[2 + 2 + 2] cyclotrimerisation as a convenient route to 6N-doped nanographenes: a synthetic introduction to hexaazasuperbenzenes
Wijesinghe, Lankani P.; Perera, Sarath D.; Larkin, Eugene; Ó Máille, Gearóid M.; Conway-Kenny, Robert; Lankage, Buddhie S.; Wang, Longsheng; Draper, Sylvia M.; RSC Adv. 7 (2017) 24163–; doi:10.1039/C7RA02648J

data_7228197
_publ_section_title
;
 [2 + 2 + 2] cyclotrimerisation as a convenient route to 6N-doped
 nanographenes: a synthetic introduction to hexaazasuperbenzenes
;
_journal_issue                   39
_journal_name_full               'RSC Adv.'
_journal_page_first              24163
_journal_paper_doi               10.1039/C7RA02648J
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C48 H48 N6'
_chemical_formula_weight         708.92
_chemical_name_systematic
'2,4,6-Tri-(4-tert-butylphenyl)-1,3,5-tri-(5-pyrimidyl)benzene '
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-29 deposited with the CCDC.
2017-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                77.28(3)
_cell_angle_beta                 84.37(3)
_cell_angle_gamma                81.29(3)
_cell_formula_units_Z            2
_cell_length_a                   6.1779(12)
_cell_length_b                   18.260(4)
_cell_length_c                   18.962(4)
_cell_measurement_reflns_used    3421
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.9145
_cell_measurement_theta_min      2.267
_cell_volume                     2057.9(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       'area detector, 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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22203
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9946
_exptl_absorpt_correction_T_min  0.9603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             756
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane, Methanol'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0669P)^2^+0.1493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                4739
_reflns_number_total             7321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra02648j2.cif
_cod_data_source_block           w
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2057.8(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7228197