Bis(4-bromobenzoyl)(2,7-dimethoxynaphthalene-1,8-diyl)dimethanone
Watanabe, Shoji; Nakaema, Kosuke; Muto, Toyokazu; Okamoto, Akiko; Yonezawa, Noriyuki; Acta Crystallographica Section E 66 (2010) o403–; doi:10.1107/S1600536810001819

data_2225033
_publ_section_title
;
 Bis(4-bromobenzoyl)(2,7-dimethoxynaphthalene-1,8-diyl)dimethanone
;
_journal_coeditor_code           IS2516
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o403
_journal_paper_doi               10.1107/S1600536810001819
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C26 H18 Br2 O4'
_chemical_formula_moiety         'C26 H18 Br2 O4'
_chemical_formula_sum            'C26 H18 Br2 O4'
_chemical_formula_weight         554.22
_chemical_melting_point          523
_chemical_name_systematic
;
Bis(4-bromobenzoyl)(2,7-dimethoxynaphthalene-1,8-diyl)dimethanone
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.982(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8748(5)
_cell_length_b                   25.7908(16)
_cell_length_c                   11.5618(7)
_cell_measurement_reflns_used    40803
_cell_measurement_temperature    296
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.4
_cell_volume                     2305.2(2)
_computing_cell_refinement       '<i>PROCESS-AUTO</i> (Rigaku, 1998)'
_computing_data_collection       '<i>PROCESS-AUTO</i> (Rigaku, 1998)'
_computing_data_reduction        '<i>CrystalStructure</i> (Rigaku/MSC, 2004)'
_computing_molecular_graphics    '<i>ORTEPIII</i> (Burnett & Johnson, 1996)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR2004</i> (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            42468
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    4.714
_exptl_absorpt_correction_T_max  0.4524
_exptl_absorpt_correction_T_min  0.1642
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>NUMABS</i>; Higashi, 1999)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.660
_refine_ls_extinction_coef       0.00195(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0451P)^2^+1.8271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                3825
_reflns_number_total             4220
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is2516.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225033
_cod_database_fobs_code          2225033