Structure of 2-(4-methylphenyl)-1<i>H</i>-indene-1,3(2<i>H</i>)-dione
Kolev, T.; Preut, H.; Bleckmann, P.; Juchnovski, I.; Acta Crystallographica Section C 48 (1992) 1547–1549; doi:10.1107/S0108270192005742

data_2000721
_publ_contact_author
;
       Dr. Hans Preut
       Fachbereich Chemie Universit\"at Dortmund
       Postfach 500500
       Otto-Hahn-Strasse 6
       D-4600 Dortmund 50
       Germany
;
_publ_section_title
;
 Structure of 2-(4-methylphenyl)-1<i>H</i>-indene-1,3(2<i>H</i>)-dione
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1547
_journal_page_last               1549
_journal_paper_doi               10.1107/S0108270192005742
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C16 H12 O2'
_chemical_formula_sum            'C16 H12 O2'
_chemical_formula_weight         236.27
_chemical_melting_point          417.0(5)
_chemical_name_systematic
;
2-(4-methylphenyl)-1H-indene-1,3(2H)-dione
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method
;
     text program nroff under UNIX
;
_cell_angle_alpha                90.0
_cell_angle_beta                 95.780(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.465(2)
_cell_length_b                   6.0620(10)
_cell_length_c                   11.901(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      8.0
_cell_volume                     607.6(2)
_computing_cell_refinement       'Nicolet R3m/V software'
_computing_data_collection       'Nicolet R3m/V software, release 4.11'
_computing_data_reduction        'Nicolet R3m/V software'
_computing_publication_material
;
    PARST (Nardelli, 1983), PLATON (Spek, 1982),
    MISSYM (Le Page, 1987)
;
_computing_structure_refinement
;
   SHELXTL-Plus, SHELX76 (Sheldrick, 1976)
;
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1987)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2314
_diffrn_reflns_reduction_process
;
   Lorentz-polarization correction,
   data averaged
;
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.26
_refine_ls_goodness_of_fit_obs   1.08
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1167
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.0015F^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          1167
_reflns_number_total             1194
_reflns_observed_criterion       refl_observed_if_F>_4.0_\s(F)
_cod_data_source_file            al1009.cif
_cod_data_source_block           indene
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '416.5-417.5' was changed to
'417.0(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 '416.5-417.5' was changed to
'417.0(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 'calc w=1/[\s^2^(F)+0.0015F^2^]'
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)+0.0015F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2000721