7-(2-Chlorophenyl)-2,6,9-trimethyldibenzo[<i>b</i>,<i>h</i>][1,6]naphthyridine
Vennila, K. N.; Prabha, K.; Manoj, M.; Prasad, K.J. Rajendra; Velmurugan, D.; Acta Crystallographica Section E 66 (2010) o2426–o2427; doi:10.1107/S1600536810030576

data_2228005
_publ_section_title
;
 7-(2-Chlorophenyl)-2,6,9-trimethyldibenzo[<i>b</i>,<i>h</i>][1,6]naphthyridine
;
_journal_coeditor_code           SU2198
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2426
_journal_page_last               o2427
_journal_paper_doi               10.1107/S1600536810030576
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C25 H19 Cl N2'
_chemical_formula_sum            'C25 H19 Cl N2'
_chemical_formula_weight         382.87
_chemical_name_common
;
7-(2-Chlorophenyl)-2,6,9-trimethyldibenzo[<i>b</i>,<i>h</i>][1,6]naphthyridine
;
_chemical_name_systematic
;
12-(2-chlorophenyl)-2,7,11-trimethyl-5,10-diazatetraphene
;
_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                93.755(3)
_cell_angle_beta                 103.099(3)
_cell_angle_gamma                102.074(3)
_cell_formula_units_Z            2
_cell_length_a                   6.5575(4)
_cell_length_b                   10.6538(7)
_cell_length_c                   14.3522(9)
_cell_measurement_reflns_used    4797
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      1.5
_cell_volume                     948.25(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Bruker SMART APEXII area-detector diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17317
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.512
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0694P)^2^+0.2763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1426
_reflns_number_gt                3514
_reflns_number_total             4771
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2198.cif
_cod_data_source_block           I
_cod_original_cell_volume        948.25(10)
_cod_database_code               2228005
_cod_database_fobs_code          2228005