The potential of intermolecular N/O interactions of nitro groups in crystal engineering, as revealed by structures of hexakis(4-nitrophenyl)benzene
Eric Gagnon; Thierry Maris; Kenneth E. Maly; James D. Wuest; Tetrahedron 63 (2007) 6603–6613; doi:10.1016/j.tet.2007.03.101

data_1501616
_publ_section_title
;
 The potential of intermolecular N/O interactions of nitro groups in
 crystal engineering, as revealed by structures of
 hexakis(4-nitrophenyl)benzene
;
_journal_name_full               Tetrahedron
_journal_page_first              6603
_journal_page_last               6613
_journal_paper_doi               10.1016/j.tet.2007.03.101
_journal_volume                  63
_journal_year                    2007
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C42 H24 N6 O12   7(C6 H6)'
_chemical_formula_sum            'C84 H66 N6 O12'
_chemical_formula_weight         1351.43
_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
_cell_angle_alpha                84.436(5)
_cell_angle_beta                 83.004(5)
_cell_angle_gamma                68.693(5)
_cell_formula_units_Z            2
_cell_length_a                   11.1911(9)
_cell_length_b                   13.9932(11)
_cell_length_c                   24.378(2)
_cell_measurement_reflns_used    8790
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.81
_cell_measurement_theta_min      3.40
_cell_volume                     3524.4(5)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_av_sigmaI/netI    0.1064
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            46735
_diffrn_reflns_theta_full        68.47
_diffrn_reflns_theta_max         68.47
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0.40
_diffrn_standards_interval_time  1440
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         11726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                6567
_reflns_number_total             11726
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           jw1105
_cod_original_cell_volume        3524.5(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1501616