6,7,8,14,15,16-Hexaphenyldibenzo[<i>c</i>,<i>gh</i>]naphtho[3,2,1,8-<i>pqra</i>]tetraphene-5,13-dione dichloromethane monosolvate
Li, Shuhong; Chen, Limin; Xu, Caihong; Acta Crystallographica Section E 68 (2012) o1284–; doi:10.1107/S1600536812013621

data_2234501
_publ_section_title
;
 6,7,8,14,15,16-Hexaphenyldibenzo[<i>c</i>,<i>gh</i>]naphtho[3,2,1,8-<i>pqra</i>]tetraphene-5,13-dione
 dichloromethane monosolvate
;
_journal_coeditor_code           AA2047
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1284
_journal_paper_doi               10.1107/S1600536812013621
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C66 H38 O2, C H2 Cl2'
_chemical_formula_moiety         'C66 H38 O2, C H2 Cl2'
_chemical_formula_sum            'C67 H40 Cl2 O2'
_chemical_formula_weight         947.89
_chemical_name_common
;
6,7,8,14,15,16-Hexaphenyldibenzo[<i>c</i>,<i>gh</i>]naphtho[3,2,1,8-
<i>pqra</i>]tetraphene-5,13-dione dichloromethane monosolvate
;
_chemical_name_systematic
;
6,7,8,14,15,16-Hexaphenyldibenzo[<i>c</i>,<i>gh</i>]naphtho[3,2,1,8-
<i>pqra</i>]tetraphene-5,13-dione dichloromethane monosolvate
;
_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                91.82(3)
_cell_angle_beta                 107.75(3)
_cell_angle_gamma                112.20(3)
_cell_formula_units_Z            2
_cell_length_a                   12.587(3)
_cell_length_b                   13.466(3)
_cell_length_c                   15.872(3)
_cell_measurement_reflns_used    17659
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.75
_cell_volume                     2339.1(12)
_computing_cell_refinement       'RAPID-AUTO(Rigaku, 2001)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2001)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (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  'Rigaku R-AXIS RAPID IP area-detector'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15194
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_correction_T_min  0.9488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.0868
_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^)+(0.0507P)^2^+0.1946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                6068
_reflns_number_total             8220
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            aa2047.cif
_cod_data_source_block           I
_cod_original_cell_volume        2339.0(12)
_cod_database_code               2234501
_cod_database_fobs_code          2234501