Dimethyl 9-phenyl-1,4-dihydro-1,4-ethenoanthracene-11,12-dicarboxylate
Pokkuluri, Phani Raj; Scheffer, John R.; Trotter, James; Acta Crystallographica Section C 50 (1994) 415–417; doi:10.1107/S0108270193010054

data_2009525
_publ_section_title
;
 Dimethyl 9-phenyl-1,4-dihydro-1,4-ethenoanthracene-11,12-dicarboxylate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              415
_journal_page_last               417
_journal_paper_doi               10.1107/S0108270193010054
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C26 H20 O4'
_chemical_formula_sum            'C26 H20 O4'
_chemical_formula_weight         396.44
_chemical_melting_point          492.5(15)
_chemical_name_systematic
;
Dimethyl 9-phenyl-1,4-dihydro-1,4-ethenoanthracene-11,12-dicarboxylate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.100(2)
_cell_length_b                   31.729(5)
_cell_length_c                   7.848(3)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    294
_cell_measurement_theta_max      24
_cell_measurement_theta_min      13
_cell_volume                     2017.0(10)
_computing_cell_refinement       TEXRAY
_computing_data_collection
' TEXRAY (Molecular Structure Corporation, 1990)'
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Rigaku AFC6'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Copper K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2347
_diffrn_reflns_theta_max         77.6
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.67
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   'no absorption correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         .26
_refine_diff_density_min         -.18
_refine_ls_extinction_coef       3.4E-6(6)
_refine_ls_extinction_method     TEXSAN
_refine_ls_goodness_of_fit_obs   1.81
_refine_ls_hydrogen_treatment    'xyzB, but methyl H atoms fixed'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     '272 (plus 56 H parameters)'
_refine_ls_number_reflns         1862
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .061
_refine_ls_R_factor_obs          .040
_refine_ls_shift/esd_max         .005
_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         .057
_refine_ls_wR_factor_obs         .056
_reflns_number_observed          1862
_reflns_number_total             2347
_reflns_observed_criterion       3\s(I)
_cod_data_source_file            br1057.cif
_cod_data_source_block           raj12_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '491-494K' was changed to '492.5(15)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '491-494K' was changed to '492.5(15)'
- 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_database_code               2009525