1,8-Bis(4-chlorobenzoyl)-2,7-dimethoxynaphthalene
Nakaema, Kosuke; Okamoto, Akiko; Noguchi, Keiichi; Yonezawa, Noriyuki; Acta Crystallographica Section E 63 (2007) o4120–o4120; doi:10.1107/S1600536807045114

data_2215565
_publ_section_title
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 1,8-Bis(4-chlorobenzoyl)-2,7-dimethoxynaphthalene
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_journal_coeditor_code           IS2207
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4120
_journal_page_last               o4120
_journal_paper_doi               10.1107/S1600536807045114
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C26 H18 Cl2 O4'
_chemical_formula_moiety         'C26 H18 Cl2 O4'
_chemical_formula_sum            'C26 H18 Cl2 O4'
_chemical_formula_weight         465.30
_chemical_melting_point          489.5(5)
_chemical_name_systematic
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 1,8-Bis(4-chlorobenzoyl)-2,7-dimethoxynaphthalene
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_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.3750(12)
_cell_length_b                   13.3513(8)
_cell_length_c                   7.7876(5)
_cell_measurement_reflns_used    31902
_cell_measurement_temperature    223
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.3
_cell_volume                     2118.5(2)
_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, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      223
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            32358
_diffrn_reflns_theta_full        68.18
_diffrn_reflns_theta_max         68.18
_diffrn_reflns_theta_min         3.96
_exptl_absorpt_coefficient_mu    3.030
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>NUMABS</i>; Higashi, 1999)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.117
_refine_diff_density_min         -0.197
_refine_ls_abs_structure_details 'Flack (1983), 1700 Friedel pairs'
_refine_ls_abs_structure_Flack   0.006(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3800
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+0.0953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                3554
_reflns_number_total             3800
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2207.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '489-490' was changed to '489.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '489-490' was changed to '489.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2215565
_cod_database_fobs_code          2215565