2,4-Bis[1-(trifluoromethylsulfonyl)-1,4-dihydropyridin-4-yl]benzene-1,3,5-triyl tris(trifluoromethanesulfonate)
Lister, Adam R.; Moratti, Stephen C.; Simpson, Jim; Acta Crystallographica Section E 63 (2007) o4858–o4859; doi:10.1107/S1600536807060230

data_2216510
_publ_section_title
;2,4-Bis[1-(trifluoromethylsulfonyl)-1,4-dihydropyridin-4-yl]benzene-1,3,5-triyl
 tris(trifluoromethanesulfonate)
;
_journal_coeditor_code           HB2662
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4858
_journal_page_last               o4859
_journal_paper_doi               10.1107/S1600536807060230
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H11 F15 N2 O13 S5'
_chemical_formula_moiety         'C21 H11 F15 N2 O13 S5'
_chemical_formula_sum            'C21 H11 F15 N2 O13 S5'
_chemical_formula_weight         944.62
_chemical_name_systematic
;2,4-Bis[1-(trifluoromethylsulfonyl)-1,4-dihydropyridin-4-yl]benzene-1,3,5-triyl
tris(trifluoromethanesulfonate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.280(3)
_cell_angle_beta                 100.780(3)
_cell_angle_gamma                90.061(2)
_cell_formula_units_Z            4
_cell_length_a                   12.0619(5)
_cell_length_b                   14.1934(6)
_cell_length_c                   20.3810(6)
_cell_measurement_reflns_used    30655
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     3381.0(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
SHELXL97, enCIFer (Allen <i>et al.</i>,  2004), PLATON (Spek,
2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35825
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.752
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1039
_refine_ls_number_reflns         11802
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1240P)^2^+4.7285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.2121
_reflns_number_gt                8274
_reflns_number_total             11802
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2662.cif
_cod_data_source_block           I
_cod_database_code               2216510
_cod_database_fobs_code          2216510