1,2-Bis(benzyloxy)-1,2-bis(4-chlorophenyl)-3,8-dimethoxyacenaphthene
Takada, Teruhisa; Hijikata, Daichi; Okamoto, Akiko; Oike, Hideaki; Yonezawa, Noriyuki; Acta Crystallographica Section E 67 (2011) o2562–o2563; doi:10.1107/S1600536811035495

data_2231950
_publ_section_title
;
 1,2-Bis(benzyloxy)-1,2-bis(4-chlorophenyl)-3,8-dimethoxyacenaphthene
;
_journal_coeditor_code           JH2320
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2562
_journal_page_last               o2563
_journal_paper_doi               10.1107/S1600536811035495
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C40 H32 Cl2 O4'
_chemical_formula_moiety         'C40 H32 Cl2 O4'
_chemical_formula_sum            'C40 H32 Cl2 O4'
_chemical_formula_weight         647.56
_chemical_name_systematic
;
1,2-Bis(benzyloxy)-1,2-bis(4-chlorophenyl)-3,8-dimethoxyacenaphthene
;
_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                102.3870(10)
_cell_angle_beta                 104.8990(10)
_cell_angle_gamma                103.3060(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9773(2)
_cell_length_b                   12.6514(2)
_cell_length_c                   12.9171(2)
_cell_measurement_reflns_used    29110
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      3.70
_cell_volume                     1614.03(5)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30622
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         3.70
_exptl_absorpt_coefficient_mu    2.145
_exptl_absorpt_correction_T_max  0.6736
_exptl_absorpt_correction_T_min  0.4135
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Higashi,1999)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.306
_refine_ls_extinction_coef       0.0082(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+0.4586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                5503
_reflns_number_total             5828
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jh2320.cif
_cod_data_source_block           I
_cod_original_cell_volume        1614.04(5)
_cod_database_code               2231950
_cod_database_fobs_code          2231950