Molecular structures of 3-[(2,2,3,3-tetrafluoropropoxy)methyl]- and 3-[(2,2,3,3,3-pentafluoropropoxy)methyl]pyridinium saccharinates
Lu, Norman; Chiang, Hsing-Fang; Wei, Rong-Jyun; Wen, Yuh-Sheng; Liu, Ling-Kang; Acta Crystallographica Section C 73 (2017) –; doi:10.1107/S2053229617009512

data_2020792
_publ_section_title
;
 Molecular structures of 3-[(2,2,3,3-tetrafluoropropoxy)methyl]- and
 3-[(2,2,3,3,3-pentafluoropropoxy)methyl]pyridinium saccharinates
;
_journal_coeditor_code           CU3113
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229617009512
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C9 H10 F4 N O +, C7 H4 N O3 S -'
_chemical_formula_moiety         'C9 H10 F4 N O +, C7 H4 N O3 S -'
_chemical_formula_sum            'C16 H14 F4 N2 O4 S'
_chemical_formula_weight         406.35
_chemical_name_common
;
3-[(2,2,3,3-Tetrafluoropropoxy)methyl]pyridinium saccharinate
;
_chemical_name_systematic
;
3-[(2,2,3,3-Tetrafluoropropoxy)methyl]pyridinium
1,1-dioxo-1\l^6^,2-benzothiazol-3-olate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                86.160(2)
_cell_angle_beta                 83.141(2)
_cell_angle_gamma                66.564(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0975(4)
_cell_length_b                   7.9093(4)
_cell_length_c                   16.9976(10)
_cell_measurement_reflns_used    6120
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.41
_cell_volume                     869.00(8)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and
ORTEP-3 (Farrugia, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28835
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.092
_diffrn_reflns_theta_min         2.414
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.9156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       prism
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.449
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0393P)^2^+0.4196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                3373
_reflns_number_total             3820
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cu3113sup1.cif
_cod_data_source_block           i16180
_cod_database_code               2020792
_cod_database_fobs_code          2020792
_shelx_hkl_checksum              36388
_shelx_res_checksum              65195
_shelxl_version_number           .2013