(<i>E</i>)-3-[4-(Benzo[<i>d</i>]oxazol-2-yl)styryl]-1-methylpyridin-1-ium hexafluoridophosphate
Xu, Hong-Kang; Kong, Lin; Li, Fei; IUCrData 2 (2017) x171735–; doi:10.1107/S2414314617017357

data_1548785
_publ_section_title
;
 (<i>E</i>)-3-[4-(Benzo[<i>d</i>]oxazol-2-yl)styryl]-1-methylpyridin-1-ium
 hexafluoridophosphate
;
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x171735
_journal_paper_doi               10.1107/S2414314617017357
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C21 H17 N2 O +, P F6 -'
_chemical_formula_moiety         'C21 H17 N2 O +, P F6 -'
_chemical_formula_sum            'C21 H17 F6 N2 O P'
_chemical_formula_weight         458.33
_chemical_name_systematic
;
(<i>E</i>)-3-[4-(Benzo[<i>d</i>]oxazol-2-yl)styryl]-1-methylpyridin-1-ium
hexafluoridophosphate
;
_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   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                85.032(3)
_cell_angle_beta                 85.188(3)
_cell_angle_gamma                65.893(3)
_cell_formula_units_Z            2
_cell_length_a                   6.717(2)
_cell_length_b                   8.155(3)
_cell_length_c                   19.936(6)
_cell_measurement_reflns_used    4838
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.74
_cell_volume                     991.6(6)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_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 0.987
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7021
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.054
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.592
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0802
_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^)+(0.1562P)^2^+0.6275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2401
_refine_ls_wR_factor_ref         0.2463
_reflns_number_gt                3035
_reflns_number_total             3442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu4032sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        991.6(5)
_cod_database_code               1548785
_cod_database_fobs_code          1548785
_shelx_hkl_checksum              14667
_shelx_res_checksum              96375
_shelxl_version_number           2.014