(<i>E</i>)-3-[4-(Benzo[<i>d</i>]oxazol-2-yl)styryl]-1-methylpyridin-1-ium trifluoroacetate
Xia, Ying; Wang, Haiyan; Yu, Jianhua; Wu, Zhichao; IUCrData 2 (2017) x171733–; doi:10.1107/S2414314617017333

data_1548795
_publ_contact_author
;Haiyan Wang
 Department of Chemistry, Anhui University,
 Hefei 230601,
 People's Republic of China
;
_publ_section_title
;
 (<i>E</i>)-3-[4-(Benzo[<i>d</i>]oxazol-2-yl)styryl]-1-methylpyridin-1-ium
 trifluoroacetate
;
_journal_coeditor_code           HB4169
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x171733
_journal_paper_doi               10.1107/S2414314617017333
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C21 H17 N2 O +, C2 F3 O2 -'
_chemical_formula_moiety         'C21 H17 N2 O +, C2 F3 O2 -'
_chemical_formula_sum            'C23 H17 F3 N2 O3'
_chemical_formula_weight         426.39
_chemical_name_systematic
;
(<i>E</i>)-3-[4-(Benzo[<i>d</i>]oxazol-2-yl)styryl]-1-methylpyridin-1-ium
trifluoroacetate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.2200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.817(2)
_cell_length_b                   8.4268(9)
_cell_length_c                   12.4459(14)
_cell_measurement_reflns_used    4829
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.69
_cell_measurement_theta_min      2.63
_cell_volume                     2038.7(4)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14029
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         1.048
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.9661
_exptl_absorpt_correction_T_min  0.9498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.230
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         3593
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0891P)^2^+0.3359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                2798
_reflns_number_total             3593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4169sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2038.6(4)
_cod_database_code               1548795
_shelx_hkl_checksum              39075
_shelx_res_checksum              11363
_cod_database_fobs_code 1548795