<i>rac</i>-7,7',9,9'-Tetraphenyl-9a,9a'-bi(7,8,9,9a-tetrahydro-6a<i>H</i>-pentaleno[1,2,3-<i>ij</i>]naphthalen-8-one)
Zhang, Xiangdong; Ye, Junwei; Gong, Weitao; Lin, Yuan; Ning, Guiling; Acta Crystallographica Section E 68 (2012) o1329–; doi:10.1107/S1600536812014146

data_2234882
_publ_section_title
;
 <i>rac</i>-7,7',9,9'-Tetraphenyl-9a,9a'-bi(7,8,9,9a-tetrahydro-6a<i>H</i>-pentaleno[1,2,3-<i>ij</i>]naphthalen-8-one)
;
_journal_coeditor_code           ZS2187
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1329
_journal_paper_doi               10.1107/S1600536812014146
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C54 H38 O2'
_chemical_formula_moiety         'C54 H38 O2'
_chemical_formula_sum            'C54 H38 O2'
_chemical_formula_weight         718.84
_chemical_name_systematic
;
<i>rac</i>-7,7',9,9'-Tetraphenyl-9a,9a'-bi(7,8,9,9a-tetrahydro-6a<i>H</i>-
pentaleno[1,2,3-<i>ij</i>]naphthalen-8-one)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.449(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.325(3)
_cell_length_b                   13.448(3)
_cell_length_c                   19.914(4)
_cell_measurement_reflns_used    42062
_cell_measurement_temperature    275(2)
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      2.58
_cell_volume                     3759.9(14)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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      275(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42062
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         2.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_correction_T_min  0.9828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0659
_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^)+(0.0377P)^2^+2.9173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                4812
_reflns_number_total             8342
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2187.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234882
_cod_database_fobs_code          2234882