Structure of dimethyl 9-methyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
Pokkuluri, P. R.; Trotter, J.; Acta Crystallographica Section C 49 (1993) 971–973; doi:10.1107/S0108270192012022

data_2001714
_publ_section_title
;
 Structure of dimethyl
 9-methyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              971
_journal_page_last               973
_journal_paper_doi               10.1107/S0108270192012022
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C21 H18 O4'
_chemical_formula_sum            'C21 H18 O4'
_chemical_formula_weight         334.37
_chemical_melting_point          454.5(5)
_chemical_name_systematic
;
Dimethyl 9-methyl-9,10-dihydro-9,10-ethenoanthracene-11,12-
dicarboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.86(7)
_cell_angle_beta                 112.82(6)
_cell_angle_gamma                108.74(8)
_cell_formula_units_Z            4
_cell_length_a                   16.164(2)
_cell_length_b                   14.7470(10)
_cell_length_c                   8.3073(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      21
_cell_measurement_theta_min      14
_cell_volume                     1706.2(14)
_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    'MULTAN (Main et al., 1980)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Nonius CAD-4F diffractometer'
_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       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7008
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         .87
_refine_ls_extinction_coef       5400.0000
_refine_ls_extinction_method     Coppens
_refine_ls_goodness_of_fit_obs   3.0
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     452
_refine_ls_number_reflns         4292
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .066
_refine_ls_shift/esd_max         .004
_refine_ls_shift/esd_mean        .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .084
_reflns_number_observed          4292
_reflns_number_total             7008
_reflns_observed_criterion       3\s(I)
_cod_data_source_file            br1025.cif
_cod_data_source_block           9-Me
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '454-455K' was changed to '454.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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        1706.2(3)
_cod_database_code               2001714