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_2009971
_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         'C16 H15 N O2, 0.5 (C H2 Cl2 )'
_chemical_formula_sum            'C16.5 H16 Cl N O'
_chemical_formula_weight         295.09
_chemical_name_systematic
;
3-Benzoyl-\a-methylbenzeneacetamide methylene chloride hemisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.11(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.902(10)
_cell_length_b                   8.064(2)
_cell_length_c                   15.669(3)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      12
_cell_volume                     3015.7(16)
_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           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7072
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        9.3
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_description       prism
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.481
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.4883
_refine_ls_hydrogen_treatment    'ref iso all'
_refine_ls_matrix_type           full-matrix
_refine_ls_number_parameters     202
_refine_ls_number_reflns         1947
_refine_ls_R_factor_obs          0.0826
_refine_ls_shift/esd_max         0.056
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/(\s(F)^2^ + 0.0669*F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1210
_reflns_number_observed          1947
_reflns_number_total             4393
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            ka1058.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (21
time).

'_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 (16 times).

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

The following automatic conversions were performed:

'_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 (21
time).

'_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 (16
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 (31
time).

'_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 (27
times).

'_geom_torsion_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 (81
time).

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^ + 0.0669*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^ +
0.0669*F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3016.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C16.5 H16 Cl N O1'
_cod_database_code               2009971