1,8-Bis(4-chlorobenzoyl)-7-methoxynaphthalen-2-ol ethanol monosolvate
Mitsui, Ryosuke; Nagasawa, Atsushi; Noguchi, Keiichi; Okamoto, Akiko; Yonezawa, Noriyuki; Acta Crystallographica Section E 66 (2010) o1790–; doi:10.1107/S1600536810024074

data_2226545
_publ_section_title
;
 1,8-Bis(4-chlorobenzoyl)-7-methoxynaphthalen-2-ol ethanol monosolvate
;
_journal_coeditor_code           IS2562
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1790
_journal_paper_doi               10.1107/S1600536810024074
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C25 H16 Cl2 O4, C2 H6 O'
_chemical_formula_moiety         'C25 H16 Cl2 O4, C2 H6 O'
_chemical_formula_sum            'C27 H22 Cl2 O5'
_chemical_formula_weight         497.35
_chemical_melting_point_gt       505.5
_chemical_melting_point_lt       506.5
_chemical_name_systematic
;
1,8-Bis(4-chlorobenzoyl)-7-methoxynaphthalen-2-ol ethanol monosolvate
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.2992(5)
_cell_length_b                   25.2992(5)
_cell_length_c                   7.3068(2)
_cell_measurement_reflns_used    34431
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.5
_cell_volume                     4676.71(18)
_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 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            43771
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    2.813
_exptl_absorpt_correction_T_max  0.7662
_exptl_absorpt_correction_T_min  0.2832
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>NUMABS</i>; Higashi, 1999)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.240
_refine_ls_abs_structure_details 'Flack (1983), 1951 Friedel pairs'
_refine_ls_abs_structure_Flack   0.425(17)
_refine_ls_extinction_coef       0.00147(14)
_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   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4272
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0883P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                3676
_reflns_number_total             4272
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is2562.cif
_cod_data_source_block           I
_cod_database_code               2226545
_cod_database_fobs_code          2226545