1-(3-Benzoylphenyl)ethanone (I) and 3-benzoyl-α-methylbenzeneacetamide methylene chloride solvate (2/1) (II)
Dijana Matak; Mladen Vinković; Miljenko Dumić; Acta Crystallographica Section C 50 (1994) 1339–1342; doi:10.1107/S0108270193013265

data_2009970
_publ_section_title
;
 1-(3-Benzoylphenyl)ethanone (I) and
 3-benzoyl-\a-methylbenzeneacetamide methylene chloride solvate (2/1)
 (II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1339
_journal_page_last               1342
_journal_paper_doi               10.1107/S0108270193013265
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C15 H12 O2'
_chemical_formula_sum            'C15 H12 O2'
_chemical_formula_weight         224.26
_chemical_name_systematic
;
 1-(3-Benzoylphenyl)ethanone
;
_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                 107.380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6810(10)
_cell_length_b                   10.5090(10)
_cell_length_c                   11.1570(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      23
_cell_measurement_theta_min      10
_cell_volume                     1195.2(2)
_computing_cell_refinement       'PWD4 (STOE)'
_computing_data_collection       'PWD4 (STOE)'
_computing_data_reduction        'REDU4S (STOE)'
_computing_molecular_graphics    'PLUTON (Spek, 1982)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution
; SIR88 (Burla, Camalli, Cascarano, Giacovazzo, Polidori, Spagna &
 Viterbo, 1989)
;
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW1100 modified by STOE'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Xray_tube
_diffrn_radiation_type           'Copper K\a'
_diffrn_radiation_wavelength     1.542
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2791
_diffrn_reflns_theta_max         64
_diffrn_reflns_theta_min         4
_diffrn_standards_decay_%        12
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.6211
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.22
_exptl_crystal_description       irregular
_exptl_crystal_F_000             448.0
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.446
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   0.305
_refine_ls_hydrogen_treatment    'refiso all'
_refine_ls_matrix_type           full-matrix
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1227
_refine_ls_R_factor_obs          0.070
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/(\s(F)^2^ + 0.1200*F^2^)'
_refine_ls_weighting_scheme      calc
_reflns_number_observed          1227
_reflns_number_total             1957
_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            ka1058.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (18
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (23
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (24 times).

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 'w=1/(\s(F)^2^ + 0.1200*F^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(F)^2^ +
0.1200*F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1195
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009970