New fluorous ponytailed 4-[(2,2,2-trifluoroethoxy)methyl]pyridinium halide salts
Lu, Norman; Alagesan, Mani; Ho, Chi-Liang; Wei, Rong-Jyun; Kung, Chih-Chieh; Chang, Jung-Shan; Wen, Yuh-Sheng; Liu, Ling-Kang; Acta Crystallographica Section C 72 (2016) 1007–1011; doi:10.1107/S2053229616018428

data_2020682
_publ_section_title
;
 New fluorous ponytailed 4-[(2,2,2-trifluoroethoxy)methyl]pyridinium
 halide salts
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1007
_journal_page_last               1011
_journal_paper_doi               10.1107/S2053229616018428
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C8 H9 F3 N O +, Cl -'
_chemical_formula_moiety         'C8 H9 F3 N O +, Cl -'
_chemical_formula_sum            'C8 H9 Cl F3 N O'
_chemical_formula_weight         227.61
_chemical_name_systematic
;
4-[(2,2,2-Trifluoroethoxy)methyl]pyridinium chloride
;
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
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_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
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SMART (Bruker, 2001)
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SAINT (Bruker, 2001)
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shelXle (H\"ubschle <i>et al.</i>,  2011) and
ORTEP-3 for Windows (Farrugia, 2012)
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SHELXL2013 (Sheldrick, 2015b) and WinGX (Farrugia, 2012)
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SHELXL2013 (Sheldrick, 2015)
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_computing_structure_solution
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SIR92 (Altomare <i>et al.</i>,  1993)
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_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.094
_diffrn_reflns_theta_min         2.568
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_size_mid          0.18
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_refine_diff_density_min         -0.231
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_refine_ls_number_reflns         2189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+1.0937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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