Crystal structure of <i>N</i>,<i>N</i>'-bis[(pyridin-4-yl)methyl]naphthalene diimide
Nicolas-Gomez, Mariana; Martínez-Otero, Diego; Dorazco-González, Alejandro; Acta Crystallographica Section E 70 (2014) o985–o986; doi:10.1107/S1600536814017917

data_2239853
_publ_section_title
;
 Crystal structure of
 <i>N</i>,<i>N</i>'-bis[(pyridin-4-yl)methyl]naphthalene diimide
;
_journal_coeditor_code           XU5806
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o985
_journal_page_last               o986
_journal_paper_doi               10.1107/S1600536814017917
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C26 H16 N4 O4'
_chemical_formula_moiety         'C26 H16 N4 O4'
_chemical_formula_sum            'C26 H16 N4 O4'
_chemical_formula_weight         448.43
_chemical_name_systematic
6,13-Bis[(pyridin-4-yl)methyl]-6,13-diazatetracyclo[6.6.2.0^4,16^0^11,15^]hexadeca-1,3,8,10,15-pantaene-5,7,12,14-tetrone
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                77.093(3)
_cell_angle_beta                 88.445(4)
_cell_angle_gamma                87.590(4)
_cell_formula_units_Z            1
_cell_length_a                   5.5891(4)
_cell_length_b                   7.5232(5)
_cell_length_c                   11.9525(8)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      3.79
_cell_volume                     489.37(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14032
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.275
_diffrn_reflns_theta_min         3.795
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       plate
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0617P)^2^+0.0799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                1643
_reflns_number_total             1748
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5806sup1.cf
_cod_data_source_block           I
_cod_database_code               2239853
_cod_database_fobs_code          2239853
_shelx_estimated_absorpt_t_min   0.75
_shelx_estimated_absorpt_t_max   0.93
_shelx_hkl_checksum              81866
_shelx_res_checksum              58273