An ethenonaphthalene and one of its photolysis products
Pokkuluri, Phani Raj; Scheffer, John R.; Trotter, James; Yap, Melvin; Acta Crystallographica Section C 50 (1994) 578–581; doi:10.1107/S0108270193010819

data_2009598
_publ_section_title
;
 An ethenonaphthalene and one of its photolysis products
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              578
_journal_page_last               581
_journal_paper_doi               10.1107/S0108270193010819
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C21 H16 O3'
_chemical_formula_sum            'C21 H16 O3'
_chemical_formula_weight         316.36
_chemical_melting_point          400.5(5)
_chemical_name_systematic
;
Methyl 2-benzoyl-1,4-dihydro-1,4-ethenonaphthalene-3-carboxylate
;
_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                92.580(10)
_cell_angle_beta                 111.500(10)
_cell_angle_gamma                97.960(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7720(10)
_cell_length_b                   11.034(2)
_cell_length_c                   8.1740(10)
_cell_measurement_reflns_used    11
_cell_measurement_temperature    294
_cell_measurement_theta_max      61.8
_cell_measurement_theta_min      60.7
_cell_volume                     807.7(2)
_computing_cell_refinement       TEXRAY
_computing_data_collection
'TEXRAY (TEXSAN; Molecular Structure Corporation, 1985)'
_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 AFC-6'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3474
_diffrn_reflns_theta_max         77.4
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.66
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   '\y scans (TEXSAN) '
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_description       prism
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       0.39E-4
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   2.7
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     282
_refine_ls_number_reflns         2887
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.01
_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         0.092
_refine_ls_wR_factor_obs         0.080
_reflns_number_observed          2887
_reflns_number_total             3280
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cd1059.cif
_cod_data_source_block           4
_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 '400-401K' was changed to '400.5(5)'
- 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 '400-401K' was changed to '400.5(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        807.8(2)
_cod_database_code               2009598