Probing the intermolecular interactions of aromatic amides containing N-heterocycles and triptycene
Cheng, Nongyi; Yan, Qifan; Liu, Shuai; Zhao, Dahui; CrystEngComm 16 (2014) 4265–; doi:10.1039/c4ce00089g

data_7215709
_publ_section_title
;
 Probing the intermolecular interactions of aromatic amides containing
 N-heterocycles and triptycene
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              4265
_journal_paper_doi               10.1039/c4ce00089g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C34 H24 N2 O2'
_chemical_formula_sum            'C34 H24 N2 O2'
_chemical_formula_weight         492.55
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 112.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   48.195(10)
_cell_length_b                   13.492(3)
_cell_length_c                   19.716(4)
_cell_measurement_reflns_used    17673
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.27
_cell_measurement_theta_min      1.58
_cell_volume                     11854(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 ver 1.1'
_computing_publication_material  'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'Olex2 ver 1.1'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_sigmaI/netI    0.0834
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39572
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9952
_exptl_absorpt_correction_T_min  0.9770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.374
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         10436
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.383
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.1002
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2549
_refine_ls_wR_factor_ref         0.2724
_reflns_number_gt                6912
_reflns_number_total             10436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00089g2.cif
_cod_data_source_block           sa2403
_cod_original_cell_volume        11854(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7215709