Structural studies of N-(2'-substituted phenyl)-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboximides by X-ray diffraction and NMR spectroscopy—proofs for CH/π interactions in liquid and solid phases
Gisbert Grossmann; Marek J. Potrzebowski; Sebastian Olejniczak; Natasza E. Ziółkowska; Grzegorz D. Bujacz; Wlodzimierz Ciesielski; Wiktor Prezdo; Valerii Nazarov; Vladislav Golovko; New J. Chem. 27 (2003) 1095–1101; doi:10.1039/b300759f

data_7050538
_publ_section_title
;
 Structural studies of N-(2'-substituted
 phenyl)-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboximides by
 X-ray diffraction and NMR spectroscopy---proofs for CH/\p interactions
 in liquid and solid phases
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              1095
_journal_page_last               1101
_journal_paper_doi               10.1039/b300759f
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C25 H19 N O2'
_chemical_formula_weight         365.41
_chemical_melting_point          520
_chemical_name_common
;N-(2'-Methylphenyl)-9,10-dihydro-9,10-ethanoanthracene-11,12-
dicarboximide
;
_chemical_name_systematic
N-(2'-Methylphenyl)-9,10-dihydro-9,10-ethanoanthracene-11,12-dicarboximide
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                117.25(2)
_cell_angle_beta                 117.25(2)
_cell_angle_gamma                117.25(2)
_cell_formula_units_Z            6
_cell_length_a                   18.949(2)
_cell_length_b                   18.949(2)
_cell_length_c                   18.949(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      22.00
_cell_volume                     2879(6)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_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  0.0502
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12585
_diffrn_reflns_theta_max         75.08
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.9998
_exptl_absorpt_correction_T_min  0.9715
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'(\y scan; North, Phillips & Mathews, 1968; Frenz, 1986)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_preparation       toluene
_exptl_crystal_size_max          1.04
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.120
_refine_diff_density_min         -0.212
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     412
_refine_ls_number_reflns         3838
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.2737P]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1172
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                3482
_reflns_number_total             3956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300759f.txt
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.2737P]' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.2737P]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2879.2(5)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7050538