CFTA, a new efficient agent for determination of absolute configurations of chiral secondary alcohols
Takahashi, Tamiko; Fukuishima, Aki; Tanaka, Yuki; Takeuchi, Yoshio; Kabuto, Kuninobu; Kabuto, Chizuko; Chemical Communications  (2000) 787–; doi:10.1039/b001962n

data_7110921
_publ_section_title
;
 CFTA, a new efficient agent for determination of absolute configurations
 of chiral secondary alcohols
;
_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              787
_journal_paper_doi               10.1039/b001962n
_journal_year                    2000
_chemical_formula_moiety         'C20 H26 F N O2 '
_chemical_formula_sum            'C20 H26 F N O2'
_chemical_formula_weight         331.43
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             'Mon Mar  6 11:01:31 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                103.23(8)
_cell_angle_beta                 97.33(9)
_cell_angle_gamma                111.00(8)
_cell_formula_units_Z            1
_cell_length_a                   8.739(9)
_cell_length_b                   9.404(9)
_cell_length_c                   6.411(8)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    150.2
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.0
_cell_volume                     465.9(10)
_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_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.11583
_diffrn_orient_matrix_UB_12      -0.00110
_diffrn_orient_matrix_UB_13      -0.02160
_diffrn_orient_matrix_UB_21      0.03716
_diffrn_orient_matrix_UB_22      0.08824
_diffrn_orient_matrix_UB_23      -0.06884
_diffrn_orient_matrix_UB_31      -0.03269
_diffrn_orient_matrix_UB_32      -0.08022
_diffrn_orient_matrix_UB_33      -0.14802
_diffrn_radiation_detector       'scintillation counter'
_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  0.015
_diffrn_reflns_av_sigmaI/netI    0.057
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2278
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        -0.75
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             178.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.832
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     218
_refine_ls_number_reflns         1570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.1880
_refine_ls_shift/su_mean         0.0500
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                1400
_reflns_number_total             2143
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b001962nsup1.cif
_cod_data_source_block           takahashi-kk-yk-45-i
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        465(1)
_cod_original_sg_symbol_H-M      'P 1          '
_cod_original_formula_sum        'C20 H26 F N O2 '
_cod_database_code               7110921