13<i>H</i>-Dibenzo[<i>a</i>,<i>i</i>]fluoren-13-one
Morris, David G.; Higgins, Sean; Ryder, Karl S.; Howie, R. Alan; Muir, Kenneth W.; Acta Crystallographica Section C 56 (2000) 570–571; doi:10.1107/S0108270100001049

data_2010900
_publ_section_title
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 13<i>H</i>-Dibenzo[<i>a</i>,<i>i</i>]fluoren-13-one
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              570
_journal_page_last               571
_journal_paper_doi               10.1107/S0108270100001049
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C21 H12 O'
_chemical_formula_sum            'C21 H12 O'
_chemical_formula_weight         280.31
_chemical_melting_point          543.5(5)
_chemical_name_common            '1,2,7,8 dibenzofluorenone'
_chemical_name_systematic
;
 13H-dibenzo[a,i]fluoren-13-one
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2543(9)
_cell_length_b                   25.7694(18)
_cell_length_c                   3.8521(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      19.0
_cell_volume                     1315.71(15)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf Nonius, 1992)'
_computing_data_reduction        'XCAD4 (Harms, 1995)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius CAD-4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_av_sigmaI/netI    .041
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3713
_diffrn_reflns_theta_full        32.92
_diffrn_reflns_theta_max         32.9
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          .63
_exptl_crystal_size_mid          .34
_exptl_crystal_size_min          .13
_refine_diff_density_max         .36
_refine_diff_density_min         -.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          .116
_refine_ls_R_factor_gt           .054
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0846P)^2^+0.1556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .167
_reflns_number_gt                1371
_reflns_number_total             2502
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1115.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '543-544' was changed to '543.5(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 '543-544' was changed to '543.5(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 'calc w =
1/[\s^2^(Fo^2^)+(0.0846P)^2^+0.1556P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0846P)^2^+0.1556P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2010900