Diastereoselectivity controlled by electrostatic repulsion between the negative charge on a trifluoromethyl group and that on aromatic ringsElectronic supplementary information (ESI) available: general experimental methods and typical reaction procedure. See http://www.rsc.org/suppdata/cc/b1/b105602f/
Katagiri, Toshimasa; Yamaji, Sachiko; Handa, Michiharu; Irie, Minoru; Uneyama, Kenji; Chemical Communications  (2001) 2054–; doi:10.1039/b105602f

data_7114867
_publ_contact_author             'Dr Kenji Uneyama'
_publ_section_title
;
 Diastereoselectivity controlled by electrostatic repulsion between the
 negative charge on a trifluoromethyl group and that on aromatic
 ringsElectronic supplementary information (ESI) available: general
 experimental methods and typical reaction procedure. See
 http://www.rsc.org/suppdata/cc/b1/b105602f/
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2054
_journal_paper_doi               10.1039/b105602f
_journal_year                    2001
_chemical_formula_moiety         'C11 H3 F8 N '
_chemical_formula_sum            'C11 H3 F8 N'
_chemical_formula_weight         301.14
_space_group_IT_number           146
_symmetry_cell_setting           rhombohedral
_symmetry_Int_Tables_number      146
_symmetry_space_group_name_Hall  'P 3*'
_symmetry_space_group_name_H-M   'R 3 :R'
_audit_creation_date             'Mon Aug 28 17:20:05 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                111.8530(4)
_cell_angle_beta                 111.8530(4)
_cell_angle_gamma                111.8530(4)
_cell_formula_units_Z            3
_cell_length_a                   10.6401(4)
_cell_length_b                   10.6401(4)
_cell_length_c                   10.6401(4)
_cell_measurement_reflns_used    6053
_cell_measurement_temperature    150.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     835.60(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      150.2
_diffrn_measurement_device       'Rigaku RAXIS-IV'
_diffrn_orient_matrix_UB_11      -0.03643
_diffrn_orient_matrix_UB_12      0.04003
_diffrn_orient_matrix_UB_13      0.07077
_diffrn_orient_matrix_UB_21      -0.03176
_diffrn_orient_matrix_UB_22      -0.09914
_diffrn_orient_matrix_UB_23      0.00337
_diffrn_orient_matrix_UB_31      0.11609
_diffrn_orient_matrix_UB_32      0.06620
_diffrn_orient_matrix_UB_33      0.10389
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_sigmaI/netI    0.058
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1281
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         54.90
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             444.00
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.411
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     196
_refine_ls_number_reflns         1236
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0321
_refine_ls_shift/esd_max         0.0030
_refine_ls_shift/esd_mean        0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0308
_reflns_number_observed          1236
_reflns_number_total             1281
_reflns_observed_criterion       >0.8sigma(I)
_cod_data_source_file            b105602f.txt
_cod_data_source_block           katagiri_3
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00002|Fo|^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^(Fo) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R 3'
_cod_original_formula_sum        'C11 H3 F8 N '
_cod_database_code               7114867