Crystal structure determination of two pyridine derivatives: 4-[(<i>E</i>)-2-(4-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium hexafluoro-λ^6^-phosphane and 4-[(<i>E</i>)-2-[4-(dimethylamino)phenyl]ethenyl]-1-phenyl-1λ^5^-pyridin-1-ylium hexafluoro-λ^6^-phosphane
Mani, J. Arul Martin; Mercina, M.; Inglebert, S. Antony; Narayanan, P.; Joseph, V.; Sagayaraj, P.; Acta Crystallographica Section E 75 (2019) 288–291; doi:10.1107/S2056989019001403

data_2242841
_publ_section_title
;
 Crystal structure determination of two pyridine derivatives:
 4-[(<i>E</i>)-2-(4-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium
 hexafluoro-\l^6^-phosphane and
 4-[(<i>E</i>)-2-[4-(dimethylamino)phenyl]ethenyl]-1-phenyl-1\l^5^-pyridin-1-ylium
 hexafluoro-\l^6^-phosphane
;
_journal_coeditor_code           LH5891
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              288
_journal_page_last               291
_journal_paper_doi               10.1107/S2056989019001403
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C21 H21 N2 +, P F6 -'
_chemical_formula_moiety         'C21 H21 N2 +, F6 P -'
_chemical_formula_sum            'C21 H21 F6 N2 P'
_chemical_formula_weight         446.37
_chemical_name_systematic
;
4-{(<i>E</i>)-2-[4-(Dimethylamino)phenyl]ethenyl}-1-phenyl-1\l^5^-pyridin-\
1-ylium hexafluoro-\l^6^-phosphane
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.864(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.4596(14)
_cell_length_b                   10.7416(8)
_cell_length_c                   11.9654(9)
_cell_measurement_reflns_used    3926
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.29
_cell_volume                     2026.9(3)
_computing_cell_refinement
;
APEX2 (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae et al.,
2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13796
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.9425
_exptl_absorpt_correction_T_min  0.9333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.408
_refine_ls_abs_structure_details
;
Flack (1983), 1927 Fridel pairs
;
_refine_ls_abs_structure_Flack   0.5(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3926
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1113P)^2^+2.2166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.2034
_reflns_number_gt                2895
_reflns_number_total             3926
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5891sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2242841
_cod_database_fobs_code          2242841