The photolysis product of dimethyl 9,10-diphenyl-1,4-dihydro-1,4-ethenoanthracene-11,12-dicarboxylate
Pokkuluri, Phani Raj; Scheffer, John R.; Trotter, James; Acta Crystallographica Section C 50 (1994) 581–583; doi:10.1107/S0108270193010807

data_2009597
_publ_section_title
;
 The photolysis product of dimethyl
 9,10-diphenyl-1,4-dihydro-1,4-ethenoanthracene-11,12-dicarboxylate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              581
_journal_page_last               583
_journal_paper_doi               10.1107/S0108270193010807
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C32 H24 O4'
_chemical_formula_sum            'C32 H24 O4'
_chemical_formula_weight         472.54
_chemical_melting_point          483.0(10)
_chemical_name_systematic
;
Dimethyl 3,8-diphenyl-2a,2b,8b,8c-tetrahydrocyclopropa[cd]
pentaleno[1,2-b]naphthalene-2a,8c-dicarboxylate
OR
Dimethyl 1',4'-diphenylnaphtho[2,3-f]tricyclo[3.3.0.0^2,8^]octa-
3,6-dien-1,2-dicarboxylate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.3680(10)
_cell_length_b                   13.378(2)
_cell_length_c                   13.186(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      40
_cell_measurement_theta_min      25
_cell_volume                     4819.4(11)
_computing_cell_refinement       TEXRAY
_computing_data_collection
'TEXRAY (TEXSAN; Molecular Structure Corporation, 1990)'
_computing_data_reduction
; TEXSAN. TEXSAN includes modified versions of MITHRIL (Gilmore, 1984),
DIFABS (Walker & Stuart, 1983), ORFLS (Busing, Martin & Levy, 1962),
ORTEP (Johnson, 1976), with scattering factors (International Tables for
X-ray Crystallography, 1974) and extinction correction (Zachariasen, 1963).
;
_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_av_R_equivalents  0.06
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5409
_diffrn_reflns_theta_max         77.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.64
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  1.16
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_description       prism
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         .25
_refine_diff_density_min         -.27
_refine_ls_goodness_of_fit_obs   2.3
_refine_ls_hydrogen_treatment    'some refined'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     '325 (+ 68 H-atom parameters)'
_refine_ls_number_reflns         2261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .175
_refine_ls_R_factor_obs          .068
_refine_ls_shift/esd_max         .01
_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         .102
_refine_ls_wR_factor_obs         .088
_reflns_number_observed          2261
_reflns_number_total             4961
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cd1057.cif
_cod_data_source_block           RAJ6
_cod_depositor_comments
;
 Adding the _atom_type_symbol data item to the _atom_type loop.
 The values of the _atom_type_symbol data item were inferred from
 the _atom_site_type_symbol and _atom_site_label data items.

 Antanas Vaitkus,
 2017-01-11

The following automatic conversions were performed:

'_chemical_melting_point' value '482-484K' was changed to '483.0(10)'
- 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 '482-484K' was changed to '483.0(10)'
- 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        4819.4(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2009597