Dimethyl 9,10-anthracenedicarboxylate: a centrosymmetric <i>transoid</i> molecule
Jones, Simon; .; Atherton, J. C. Christian; Elsegood, Mark R. J.; Clegg, William; Acta Crystallographica Section C 56 (2000) 881–883; doi:10.1107/S0108270100004972

data_2011131
_publ_section_title
;
 Dimethyl 9,10-anthracenedicarboxylate: a centrosymmetric
 <i>transoid</i> molecule
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              881
_journal_page_last               883
_journal_paper_doi               10.1107/S0108270100004972
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C18 H14 O4'
_chemical_formula_weight         294.29
_chemical_name_systematic
;
 9,10-diacetylanthracene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.488(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4434(14)
_cell_length_b                   6.8590(5)
_cell_length_c                   11.5334(9)
_cell_measurement_reflns_used    7819
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.57
_cell_measurement_theta_min      2.31
_cell_volume                     1391.58(18)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .936
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0173
_diffrn_reflns_av_sigmaI/netI    .0189
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11472
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          .80
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .08
_refine_diff_density_max         .462
_refine_diff_density_min         -.244
_refine_ls_extinction_coef       .0054(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          .0452
_refine_ls_R_factor_gt           .0375
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0602P)^2^+0.2247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1047
_reflns_number_gt                2719
_reflns_number_total             3322
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gs1083.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011131