Structure of dimethyl 9-chloro-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
Trotter, J.; Yee, V. C.; Acta Crystallographica Section C 49 (1993) 846–848; doi:10.1107/S0108270192011880

data_2001837
_publ_section_title
;
 Structure of dimethyl
 9-chloro-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              846
_journal_page_last               848
_journal_paper_doi               10.1107/S0108270192011880
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C20 H15 Cl O4'
_chemical_formula_sum            'C20 H15 Cl O4'
_chemical_formula_weight         354.79
_chemical_name_systematic
;
Dimethyl 9-chloro-9,10-dihydro-9,10-ethenoanthracene-11,12-
dicarboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 104.250(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.8650(10)
_cell_length_b                   13.8000(10)
_cell_length_c                   10.5680(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      46
_cell_measurement_theta_min      31
_cell_volume                     1677.1(3)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        'local programs'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'ORFLS (Busing, Martin & Levy, 1962)'
_computing_structure_solution    'Patterson and Fourier'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Nonius CAD4-F'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Copper K\a'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3438
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.22
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      1.400
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         .28
_refine_diff_density_min         -.23
_refine_ls_extinction_coef       108.E2(4)
_refine_ls_extinction_method     Coppens
_refine_ls_goodness_of_fit_obs   2.2
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     287
_refine_ls_number_reflns         2291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .078
_refine_ls_R_factor_obs          .046
_refine_ls_shift/esd_max         '0.31 (H parameter)'
_refine_ls_shift/esd_mean        .02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .058
_refine_ls_wR_factor_obs         .058
_reflns_number_observed          2291
_reflns_number_total             3438
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            br1019.cif
_cod_data_source_block           9-Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1677.10(10)
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_database_code               2001837