Structure of 2-phenylacetophenone
Rieker, T. P.; Haltiwanger, C.; Eidman, K.; Walba, D. W.; Clark, N. A.; Larson, A. C.; Acta Crystallographica Section C 49 (1993) 406–408; doi:10.1107/S0108270192009442

data_2002019
_publ_section_title
;
 Structure of 2-phenylacetophenone
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              406
_journal_page_last               408
_journal_paper_doi               10.1107/S0108270192009442
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C14 H12 O'
_chemical_formula_weight         196.25
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.028(4)
_cell_length_b                   5.456(3)
_cell_length_c                   24.035(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223
_cell_measurement_theta_max      13.68
_cell_measurement_theta_min      10.14
_cell_volume                     1052.8(9)
_diffrn_measurement_device       'Nicolet P3f'
_diffrn_measurement_method       '\w '
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3501
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       Platelet
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.74
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.109
_refine_diff_density_min         -0.161
_refine_ls_extinction_coef       8.6E-5_(mm)
_refine_ls_extinction_method     'Type II (Zachariasen, 1967; Larson, 1967)'
_refine_ls_goodness_of_fit_obs   2.79
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     137
_refine_ls_number_reflns         945
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [2F~o~/(\sF~o~^2^)]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          945
_reflns_number_total             957
_reflns_observed_criterion       I>=\s(I)
_cod_data_source_file            br1010.cif
_cod_data_source_block           br1010_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[2F~o~/(\sF~o~^2^)]^2^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
[2F~o~/(\sF~o~^2^)]^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C14 H12 O1'
_cod_database_code               2002019