Structure of an overcrowded molecule, benzylideneanthrone, at 193 K
Ghosh, R.; Lynch, V. M.; Simonsen, S. H.; Prasad, R. S.; Roberts, R. M.; Acta Crystallographica Section C 49 (1993) 1013–1015; doi:10.1107/S0108270192012356

data_2001737
_publ_contact_author
;
    Prof. S. H. Simonsen
    Department of Chemistry
    University of Texas at Austin
    Austin, TX 78712, USA
;
_publ_section_title
;
 Structure of an overcrowded molecule, benzylideneanthrone, at 193 K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1013
_journal_page_last               1015
_journal_paper_doi               10.1107/S0108270192012356
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C21 H14 O'
_chemical_formula_weight         282.34
_chemical_name_systematic        Benzylideneanthrone
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.95(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.953(3)
_cell_length_b                   7.1160(10)
_cell_length_c                   17.626(4)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    193
_cell_measurement_theta_max      11.92
_cell_measurement_theta_min      7.93
_cell_volume                     1418.0(5)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1991)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1991)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1991)'
_diffrn_ambient_temperature      193
_diffrn_measurement_device       'Nicolet R3 diffractometer'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    .133
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7079
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         4.0
_diffrn_standards_decay_%        1.56%
_diffrn_standards_interval_count 96
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.74
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       'Pentagonal  plate'
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       0.0010(4)
_refine_ls_extinction_method     F^*^=F[1+0.002\cF^2^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_obs   1.18
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_obs          0.0541
_refine_ls_shift/esd_max         0.0742
_refine_ls_shift/esd_mean        0.0122
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.00089F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.075
_refine_ls_wR_factor_obs         0.0592
_reflns_number_observed          1866
_reflns_number_total             3280
_reflns_observed_criterion       refl_observed_if_F_>_4.0_sigma(I)
_cod_data_source_file            hh1020.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.00089F^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)+0.00089F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1417.9(5)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2001737