1,3-Diphenylpropan-1-one
Judas, N.; Kaitner, B.; Mestrovic, E.; Acta Crystallographica Section C 51 (1995) 2656–2658; doi:10.1107/S0108270195008730

data_2004214
_publ_section_title
;
 1,3-Diphenylpropan-1-one
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2656
_journal_page_last               2658
_journal_paper_doi               10.1107/S0108270195008730
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C15 H14 O1'
_chemical_formula_sum            'C15 H14 O'
_chemical_formula_weight         210.27
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.854(4)
_cell_length_b                   9.832(4)
_cell_length_c                   27.110(8)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      8.50
_cell_volume                     2360.0(16)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution
'NRCVAX SOLVER (Gabe, Le Page, Charland, Lee & White, 1989)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Phillips PW1100'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.002
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2903
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        +-3.5
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      1.181
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.47
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.21
_refine_ls_hydrogen_treatment
'H atoms riding on parent atoms, U~iso~(H~i~) = 1.2 \\times U~eq~(C~i~)'
_refine_ls_matrix_type           full-matrix
_refine_ls_number_constraints    none
_refine_ls_number_parameters     145
_refine_ls_number_reflns         975
_refine_ls_number_restraints     none
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0020F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          975
_reflns_number_total             2073
_reflns_observed_criterion       'Inet > 1.0\s(Inet)'
_cod_data_source_file            bm1013.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0020F^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) +
0.0020F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2360(2)
_cod_original_formula_sum        'C15 H14 O1'
_cod_database_code               2004214