3,3-Dichloro-1,4-diphenylazetidin-2-one
Kabak, Mehmet; Elerman, Yalc̨in; Güner, Vildan; Yildirir, Süleyman; Durlu, Tahsin Nuri; Acta Crystallographica Section C 55 (1999) 1511–1512; doi:10.1107/S0108270199006095

data_2008927
_publ_section_title
;
 3,3-Dichloro-1,4-diphenylazetidin-2-one
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1511
_journal_page_last               1512
_journal_paper_doi               10.1107/S0108270199006095
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C15 H11 Cl2 N O'
_chemical_formula_sum            'C15 H11 Cl2 N O'
_chemical_formula_weight         292.16
_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'
_audit_creation_method           'by teXsan for Windows v1.0'
_cell_angle_alpha                90
_cell_angle_beta                 91.989(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.305(2)
_cell_length_b                   5.9580(10)
_cell_length_c                   23.847(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      14.3
_cell_measurement_theta_min      10.1
_cell_volume                     2741.2(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1994)
;
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure Corporation, 1997)'
_computing_publication_material  'TEXSAN for Windows'
_computing_structure_refinement  'TEXSAN for Windows'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC-7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.081
_diffrn_reflns_av_sigmaI/netI    0.132
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            4488
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         0.86
_diffrn_standards_decay_%        0.11
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1200.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.949
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1764
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.057
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     unit
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.057
_refine_ls_wR_factor_ref         0.057
_reflns_number_gt                1764
_reflns_number_total             4360
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ka1319.cif
_cod_data_source_block           vd1
_cod_depositor_comments
;
Moving '_atom_site_adp_type' tag from the 6th to the 8th loop position 
in '_atom_site' loop in accordance to data.

Antanas Vaitkus,
2015-03-24

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2741.0(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2008927