1,8-Bis(4-fluorobenzoyl)naphthalen-2,7-diyl dimethanesulfonate
Hijikata, Daichi; Sakamoto, Rei; Isozaki, Katsuhiro; Yonezawa, Noriyuki; Okamoto, Akiko; Acta Crystallographica Section E 69 (2013) o544–; doi:10.1107/S1600536813006788

data_2237712
_publ_section_title
;
 1,8-Bis(4-fluorobenzoyl)naphthalen-2,7-diyl dimethanesulfonate
;
_journal_coeditor_code           SU2570
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o544
_journal_paper_doi               10.1107/S1600536813006788
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C26 H18 F2 O8 S2'
_chemical_formula_moiety         'C26 H18 F2 O8 S2'
_chemical_formula_sum            'C26 H18 F2 O8 S2'
_chemical_formula_weight         560.52
_chemical_name_systematic
;
1,8-Bis(4-fluorobenzoyl)naphthalen-2,7-diyl dimethanesulfonate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 96.123(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.376(3)
_cell_length_b                   16.468(7)
_cell_length_c                   20.075(9)
_cell_measurement_reflns_used    2840
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.46
_cell_measurement_theta_min      2.68
_cell_volume                     2424.6(18)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    '<i>Il Milione</i> (Burla <i>et al.</i>, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8755
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  0.9449
_exptl_absorpt_correction_T_min  0.9449
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Higashi, 1999)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0523P)^2^+1.1088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                1617
_reflns_number_total             2360
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2570.cif
_cod_data_source_block           I
_cod_original_cell_volume        2424.4(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2237712
_cod_database_fobs_code          2237712