<i>rel</i>-(2<i>R</i>,5<i>R</i>)-1-Benzoyl-2-<i>tert</i>-butyl-3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)imidazolidin-4-one at 100 K
Büchel, R.; Aebi, R.; Keese, R.; Venugopalan, P.; Acta Crystallographica Section C 50 (1994) 1803–1805; doi:10.1107/S0108270194000132

data_2010227
_publ_section_title
;<i>rel</i>-(2<i>R</i>,5<i>R</i>)-1-Benzoyl-2-<i>tert</i>-butyl-3-methyl-5-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)imidazolidin-4-one
 at 100 K
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1803
_journal_page_last               1805
_journal_paper_doi               10.1107/S0108270194000132
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C20 H21 F9 N2 O2'
_chemical_formula_weight         492.38
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 111.90(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.350(10)
_cell_length_b                   5.885(3)
_cell_length_c                   20.368(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    100
_cell_measurement_theta_max      13.9
_cell_measurement_theta_min      4.0
_cell_volume                     2152(2)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Frenz, 1984)'
_computing_molecular_graphics    'PEANUT (Hummel, Hauser & B\"urgi, 1990)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2584
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.15
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.5197
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.419
_refine_ls_goodness_of_fit_obs   1.826
_refine_ls_number_parameters     362
_refine_ls_number_reflns         1348
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.000719F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          1348
_reflns_number_total             1803
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sh1082.cif
_cod_data_source_block           sh1082_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.000719F^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^2^(F) +
0.000719F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2010227