7-Methoxyanthra[1,9-<i>de</i>]-1,3,2-dioxathiine-8,11-dione 2,2-dioxide
Skelton, Brian W.; White, Allan H.; Acta Crystallographica Section C 59 (2003) o609–o610; doi:10.1107/S0108270103020420

data_2013604
_publ_section_title
;
 7-Methoxyanthra[1,9-<i>de</i>]-1,3,2-dioxathiine-8,11-dione
 2,2-dioxide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o609
_journal_page_last               o610
_journal_paper_doi               10.1107/S0108270103020420
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C15 H8 O7 S1'
_chemical_formula_moiety         'C15 H8 O7 S1'
_chemical_formula_sum            'C15 H8 O7 S'
_chemical_formula_weight         332.29
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                68.05(2)
_cell_angle_beta                 64.17(2)
_cell_angle_gamma                62.580(10)
_cell_formula_units_Z            2
_cell_length_a                   9.359(2)
_cell_length_b                   9.406(2)
_cell_length_c                   9.509(2)
_cell_measurement_reflns_used    6
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.1
_cell_measurement_theta_min      19.8
_cell_volume                     652.9(3)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction
;
 Xtal (Hall et al., 1995)
;
_computing_molecular_graphics    Xtal
_computing_publication_material  'BONDLA CIFIO in Xtal'
_computing_structure_refinement  'CRYLSQ in Xtal '
_computing_structure_solution    Xtal
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max .95
_diffrn_measurement_device_type
;
   CAD4 diffractometer
;
_diffrn_measurement_method       '2\q-\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_sigmaI/netI    .038
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4485
_diffrn_reflns_theta_full        31.80
_diffrn_reflns_theta_max         32.47
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    .287
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.69
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         .346
_refine_diff_density_min         -.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.007
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .059
_refine_ls_R_factor_gt           .046
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .00008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 w = 1/(\s^2^(Fo)+0.0003F^2^)
 where \s(I)=[\s(I)~meas~ + .0004(I~net~)^2^]^1/2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .063
_refine_ls_wR_factor_ref         .058
_reflns_number_gt                3316
_reflns_number_total             4485
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            gd1278.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C15 H8 O7 S1'
_cod_database_code               2013604
_cod_database_fobs_code          2013604