{8-[4-(Bromomethyl)benzoyl]-2,7-dimethoxynaphthalen-1-yl}[4-(bromomethyl)phenyl]methanone
Sasagawa, Kosuke; Hijikata, Daichi; Okamoto, Akiko; Oike, Hideaki; Yonezawa, Noriyuki; Acta Crystallographica Section E 67 (2011) o2119–; doi:10.1107/S1600536811029151

data_2231297
_publ_section_title
;
 {8-[4-(Bromomethyl)benzoyl]-2,7-dimethoxynaphthalen-1-yl}[4-(bromomethyl)phenyl]methanone
;
_journal_coeditor_code           RZ2629
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2119
_journal_paper_doi               10.1107/S1600536811029151
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C28 H22 Br2 O4'
_chemical_formula_moiety         'C28 H22 Br2 O4'
_chemical_formula_sum            'C28 H22 Br2 O4'
_chemical_formula_weight         582.28
_chemical_melting_point_gt       239.0
_chemical_melting_point_lt       245.0
_chemical_name_common
1,8-Bis(4-bromomethylbenzoyl)-2,7-dimethoxynaphthalene
_chemical_name_systematic
;
{8-[4-(Bromomethyl)benzoyl]-2,7-dimethoxynaphthalen-1-yl}[4-
(bromomethyl)phenyl]methanone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.6170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5948(2)
_cell_length_b                   8.37239(15)
_cell_length_c                   24.5352(5)
_cell_measurement_reflns_used    30055
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      3.61
_cell_volume                     2379.30(8)
_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    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41450
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    4.598
_exptl_absorpt_correction_T_max  0.4599
_exptl_absorpt_correction_T_min  0.2071
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(<i>NUMABS</i>; Higashi, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.594
_refine_ls_extinction_coef       0.00183(10)
_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   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0277P)^2^+4.5808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                3916
_reflns_number_total             4319
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2629.cif
_cod_data_source_block           I
_cod_original_cell_volume        2379.29(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231297
_cod_database_fobs_code          2231297