Structure of a new crystal modification of 1,3-diphenyl-1,3-propanedione
Kaitner, B.; Meštrović, E.; Acta Crystallographica Section C 49 (1993) 1523–1525; doi:10.1107/S0108270193001787

data_2001466
_publ_section_title
;
 Structure of a new crystal modification of
 1,3-diphenyl-1,3-propanedione
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1523
_journal_page_last               1525
_journal_paper_doi               10.1107/S0108270193001787
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C15 H12 O2'
_chemical_formula_sum            'C15 H12 O2'
_chemical_formula_weight         224.3
_chemical_name_common            dibenzoylmethane
_chemical_name_systematic
;
1,3-diphenyl-1,3-propanedione
;
_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                90.0
_cell_angle_beta                 103.41(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.491(8)
_cell_length_b                   11.850(4)
_cell_length_c                   8.068(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      7
_cell_volume                     1161.7(10)
_computing_cell_refinement       'STOE software, 1992'
_computing_data_collection       'STOE software, 1992'
_computing_data_reduction        'STOE REDU4S program, 1992'
_computing_molecular_graphics    'ORTEPII, PLUTON'
_computing_publication_material  PARST
_computing_structure_refinement  SHELX76
_computing_structure_solution    NRCVAX
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW1100 four-circle'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3169
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_density_meas      1.26
_exptl_crystal_density_method    flotation
_exptl_crystal_description       Prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.18
_refine_ls_goodness_of_fit_obs   0.967
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         898
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.004625F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          2291
_reflns_number_total             3169
_reflns_observed_criterion       Fo>2.5\s(Fo)
_cod_data_source_file            ka1028.cif
_cod_data_source_block           EM921DBM3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+0.004625F~o~^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~o~)+0.004625F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1161.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2001466