Crystal structure of 1,13,14-triazadibenz[<i>a</i>,<i>j</i>]anthracene 1,1,2,2-tetrachloroethane monosolvate
Koizumi, Take-aki; Hariu, Tomohiro; Sei, Yoshihisa; Acta Crystallographica Section E 71 (2015) 681–683; doi:10.1107/S2056989015009263

data_2240778
_publ_section_title
;
 Crystal structure of 1,13,14-triazadibenz[<i>a</i>,<i>j</i>]anthracene
 1,1,2,2-tetrachloroethane monosolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              681
_journal_page_last               683
_journal_paper_doi               10.1107/S2056989015009263
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C19 H11 N3, C2 H2 Cl4'
_chemical_formula_moiety         'C19 H11 N3, C2 H2 Cl4'
_chemical_formula_sum            'C21 H13 Cl4 N3'
_chemical_formula_weight         449.14
_chemical_name_systematic
;
1,13,14-Triazadibenz[<i>a</i>,<i>j</i>]anthracene
1,1,2,2-tetrachloroethane monosolvate
;
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.255(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   20.072(7)
_cell_length_b                   14.190(5)
_cell_length_c                   7.079(3)
_cell_measurement_reflns_used    94
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      5.37
_cell_volume                     1891.6(12)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2006)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2010)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4336
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 1996)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             912.00
_exptl_crystal_size_max          0.787
_exptl_crystal_size_mid          0.402
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1670
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0378P)^2^+2.3451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                1606
_reflns_number_total             1670
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is5393sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1891.5(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2240778
_cod_database_fobs_code          2240778