10,11,12,13-Tetrahydro-4,5,9,14-tetraazadibenz[<i>a</i>,<i>c</i>]anthracene–benzene-1,4-dicarboxylic acid (2/1)
Liu, Chun-Bo; Wang, Jian; Li, Xiu-Ying; Che, Guang-Bo; Liu, Yang; Acta Crystallographica Section E 64 (2008) o1877–; doi:10.1107/S1600536808027785

data_2219592
_publ_section_title
;10,11,12,13-Tetrahydro-4,5,9,14-tetraazadibenz[<i>a</i>,<i>c</i>]anthracene--benzene-1,4-dicarboxylic
 acid (2/1)
;
_journal_coeditor_code           HB2788
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1877
_journal_paper_doi               10.1107/S1600536808027785
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '2C18 H14 N4 , C8 H6 O4'
_chemical_formula_moiety         '2C18 H14 N4 , C8 H6 O4'
_chemical_formula_sum            'C44 H34 N8 O4'
_chemical_formula_weight         738.80
_chemical_name_systematic
;
10,11,12,13-Tetrahydro-4,5,9,14-tetraazadibenz[<i>a</i>,<i>c</i>]anthracene--
benzene-1,4-dicarboxylic acid (2/1)
;
_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           SHELXL97
_cell_angle_alpha                101.469(9)
_cell_angle_beta                 97.429(9)
_cell_angle_gamma                109.697(6)
_cell_formula_units_Z            1
_cell_length_a                   7.266(4)
_cell_length_b                   9.917(5)
_cell_length_c                   13.564(9)
_cell_measurement_reflns_used    2386
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.26
_cell_volume                     881.2(9)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0815
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7636
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0762P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                1394
_reflns_number_total             3444
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2788.cif
_cod_data_source_block           I
_cod_database_code               2219592
_cod_database_fobs_code          2219592