1,1,1-Trifluoro-3-phenyl-2-butyl <i>p</i>-Nitrobenzoate
Faure, René; Félix, Caroline; Laurent, André; Mison, Pierre; Acta Crystallographica Section C 53 (1997) 1935–1937; doi:10.1107/S0108270197008822

data_2006841
_publ_section_title
;
 1,1,1-Trifluoro-3-phenyl-2-butyl <i>p</i>-Nitrobenzoate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1935
_journal_page_last               1937
_journal_paper_doi               10.1107/S0108270197008822
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C17 H14 F3 N O4'
_chemical_formula_structural     'C17 H14 F3 N O4'
_chemical_formula_sum            'C17 H14 F3 N O4'
_chemical_formula_weight         353.30
_chemical_name_systematic
' 1,1,1-Trifluoro-3-phenylbutyl-2-p-nitrobenzoate'
_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                 115.39(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.803(4)
_cell_length_b                   7.502(2)
_cell_length_c                   14.647(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      33
_cell_measurement_theta_min      22
_cell_volume                     1668.0(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf Nonius, 1989)'
_computing_data_reduction        'SDP (B. A. Frenz & Associates Inc., 1982) '
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  SDP
_computing_structure_solution    SDP
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--\q
_diffrn_radiation_monochromator  'graphite '
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6643
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_max         73
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.06
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flat
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.46
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         2926
_refine_ls_R_factor_obs          .057
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(F~o~^2^) + 0.0036F~o~^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .067
_reflns_number_observed          2926
_reflns_number_total             3324
_reflns_observed_criterion       I~net~>0
_cod_data_source_file            ka1232.cif
_cod_data_source_block           cf45
_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.

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.

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 = 4F~o~^2^/[\s^2^(F~o~^2^) +
0.0036F~o~^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^) + 0.0036F~o~^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1667.8(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006841