9,10-Dioxoanthracene-1,4-diyl bis(4-methylbenzenesulfonate)
Teerawatananond, Thapong; Kerdsamut, Chiaranan; Kokpol, Sirirat; Muangsin, Nongnuj; Acta Crystallographica Section E 68 (2012) o1423–o1424; doi:10.1107/S1600536812015814

data_2234559
_publ_section_title
;
 9,10-Dioxoanthracene-1,4-diyl bis(4-methylbenzenesulfonate)
;
_journal_coeditor_code           CV5268
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1423
_journal_page_last               o1424
_journal_paper_doi               10.1107/S1600536812015814
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C28 H20 O8 S2'
_chemical_formula_moiety         'C28 H20 O8 S2'
_chemical_formula_sum            'C28 H20 O8 S2'
_chemical_formula_weight         548.56
_chemical_name_common            1,4-Bis(tosyloxy)anthraquinone
_chemical_name_systematic
;
9,10-Dioxoanthracene-1,4-diyl bis(4-methylbenzenesulfonate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.1220(10)
_cell_angle_beta                 90.9610(10)
_cell_angle_gamma                107.1900(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6796(2)
_cell_length_b                   10.9426(3)
_cell_length_c                   13.1833(4)
_cell_measurement_pressure       101.325
_cell_measurement_reflns_used    3943
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.59
_cell_volume                     1232.41(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12983
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 3
_diffrn_standards_interval_time  120
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.9481
_exptl_absorpt_correction_T_min  0.9117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow--orange
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5616
_refine_ls_number_restraints     346
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0564P)^2^+0.3809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                3997
_reflns_number_total             5616
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5268.cif
_cod_data_source_block           I
_cod_database_code               2234559
_cod_database_fobs_code          2234559