Tetramethyl anthracene-2,3,6,7-tetracarboxylate–tetramethyl 9,10-dihydro-9,10-dioxoanthracene-2,3,6,7-tetracarboxylate (1/1)
Drake, Brenton L.; Morris, J. Larry; McLaughlin, Mark L.; Fronczek, Frank R.; Watkins, Steven F.; Acta Crystallographica Section E 68 (2012) o2540–o2541; doi:10.1107/S1600536812032424

data_2235952
_publ_section_title
;
 Tetramethyl anthracene-2,3,6,7-tetracarboxylate--tetramethyl
 9,10-dihydro-9,10-dioxoanthracene-2,3,6,7-tetracarboxylate (1/1)
;
_journal_coeditor_code           PV2569
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2540
_journal_page_last               o2541
_journal_paper_doi               10.1107/S1600536812032424
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C22 H16 O10, C22 H18 O8'
_chemical_formula_moiety         'C22 H16 O10, C22 H18 O8'
_chemical_formula_sum            'C44 H34 O18'
_chemical_formula_weight         850.71
_chemical_name_systematic
;
Tetramethyl anthracene-2,3,6,7-tetracarboxylate--
tetramethyl 9,10-dihydro-9,10-dioxoanthracene-2,3,6,7-tetracarboxylate (1/1)
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                86.281(2)
_cell_angle_beta                 81.514(2)
_cell_angle_gamma                81.705(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2110(3)
_cell_length_b                   9.5965(3)
_cell_length_c                   12.0886(5)
_cell_measurement_pressure       101.3
_cell_measurement_reflns_used    6290
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      33.142
_cell_measurement_theta_min      2.546
_cell_volume                     931.33(6)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12654
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         33.12
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.9835
_exptl_absorpt_correction_T_min  0.9538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     326
_refine_ls_number_reflns         7048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0865P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                4579
_reflns_number_total             7048
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2569.cif
_cod_data_source_block           I
_cod_original_cell_volume        931.34(6)
_cod_database_code               2235952
_cod_database_fobs_code          2235952