Novel conversion of perfluoro(2,6-dimethyl-1-azacyclohexene) to 3,3,4,4,5-pentafluoro-2,6-diphenyl-2,6-bis(trifluoromethyl)- 1-azabicyclo[3.1.0]hexane
Eric Banks, R.; Besheesh, Mohamed K.; Lawrence, Nicholas J.; Pritchard, Robin G.; Tovell, David J.; Chemical Communications  (1999) 47–; doi:10.1039/a807673a

data_7110379
_publ_section_title
;
 Novel conversion of perfluoro(2,6-dimethyl-1-azacyclohexene) to
 3,3,4,4,5-pentafluoro-2,6-diphenyl-2,6-bis(trifluoromethyl)-
 1-azabicyclo[3.1.0]hexane
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              47
_journal_paper_doi               10.1039/a807673a
_journal_year                    1999
_chemical_formula_sum            'C19 H10 F11 N'
_chemical_formula_weight         461.28
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.22(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.217(2)
_cell_length_b                   8.6426(10)
_cell_length_c                   21.054(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1823.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3378
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.9569
_exptl_absorpt_correction_T_min  0.9323
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.1305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                1926
_reflns_number_total             3197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            807673asup1.cif
_cod_data_source_block           eric3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.1305P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0535P)^2^+0.1305P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1823.5(5)
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               7110379