Crystal structures of 2,3,8,9,14,15-hexamethyl-5,6,11,12,17,18-hexaazatrinaphthylene and 2,3,8,9,14,15-hexaphenyl-5,6,11,12,17,18-hexazatrinaphthylene dichloromethane disolvate
Fangmann, Pia; Schmidtmann, Marc; Beckhaus, Rüdiger; Acta Crystallographica Section E 74 (2018) 167–171; doi:10.1107/S2056989018000725

data_2242326
_publ_section_title
;
 Crystal structures of
 2,3,8,9,14,15-hexamethyl-5,6,11,12,17,18-hexaazatrinaphthylene and
 2,3,8,9,14,15-hexaphenyl-5,6,11,12,17,18-hexazatrinaphthylene
 dichloromethane disolvate
;
_journal_coeditor_code           WM5431
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              167
_journal_page_last               171
_journal_paper_doi               10.1107/S2056989018000725
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C30 H24 N6'
_chemical_formula_moiety         'C30 H24 N6'
_chemical_formula_sum            'C30 H24 N6'
_chemical_formula_weight         468.55
_chemical_name_systematic
;
2,3,8,9,14,15-Hexamethyl-5,6,11,12,17,18-hexaazatrinaphthylene
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6178(8)
_cell_length_b                   15.7762(8)
_cell_length_c                   12.8621(7)
_cell_measurement_reflns_used    5493
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.25
_cell_volume                     2357.4(2)
_computing_cell_refinement
;
IPDS (Stoe, 1999)
;
_computing_data_collection
;
IPDS (Stoe, 1999)
;
_computing_data_reduction
;
X-RED (Stoe, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2017/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23121
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.194
_diffrn_reflns_theta_min         2.582
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.746
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.746
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                1286
_reflns_number_total             2361
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5431sup1.cif
_cod_data_source_block           1
_cod_database_code               2242326
_cod_database_fobs_code          2242326
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.980
_shelx_hkl_checksum              45304
_shelx_res_checksum              57211