Structure of 1-benzoyl-4,4,5,5-tetramethyl-2-phenylimidazoline hydrate
Flippen-Anderson, J. L.; Zajac, W. W.; Buzby, J. H.; Walters, T. R.; Acta Crystallographica Section C 49 (1993) 1792–1793; doi:10.1107/S0108270193002276

data_2001354
_publ_section_title
;
 Structure of 1-benzoyl-4,4,5,5-tetramethyl-2-phenylimidazoline hydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1792
_journal_page_last               1793
_journal_paper_doi               10.1107/S0108270193002276
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C20 H22 N2 O1, H2 O1'
_chemical_formula_sum            'C20 H24 N2 O2'
_chemical_formula_weight         324.4
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.755(4)
_cell_length_b                   10.800(4)
_cell_length_c                   17.797(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.0
_cell_measurement_theta_min      11.53
_cell_volume                     1875.0(13)
_computing_cell_refinement       SHELXTL
_computing_data_collection       'SHELXTL (Sheldrick, year?)'
_computing_data_reduction        SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXL-92
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL80 (Sheldrick, 1980)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V four-circle'
_diffrn_measurement_method       'Profile-fitted \q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1492
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        +-2.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Colorless, translucent'
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       irregular
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.115
_refine_diff_density_min         -0.211
_refine_ls_extinction_method     none?
_refine_ls_goodness_of_fit_all   1.118
_refine_ls_goodness_of_fit_obs   1.111
_refine_ls_hydrogen_treatment    'H atoms: riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.211
_refine_ls_restrained_S_obs      1.111
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_obs          0.0440
_refine_ls_shift/esd_max         0.052
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;  calc w = 1/[\s^2^(F~o~^2^) + (0.0737P)^2^ + 0.1920P]
where P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1377
_refine_ls_wR_factor_obs         0.1148
_reflns_number_observed          1220
_reflns_number_total             1438
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            hh1061.cif
_cod_data_source_block           wz8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1875.0(12)
_cod_database_code               2001354