1-Allyl-2-methylpyridinium chloride
Bentivoglio, Gino; Laus, Gerhard; Kahlenberg, Volker; Röder, Thomas; Schottenberger, Herwig; IUCrData 2 (2017) x170598–; doi:10.1107/S2414314617005983

data_1546668
_publ_section_title
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 1-Allyl-2-methylpyridinium chloride
;
_journal_coeditor_code           HB4138
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x170598
_journal_paper_doi               10.1107/S2414314617005983
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C9 H12 N +, Cl -'
_chemical_formula_moiety         'C9 H12 N +, Cl -'
_chemical_formula_sum            'C9 H12 Cl N'
_chemical_formula_weight         169.65
_chemical_name_systematic
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1-Allyl-2-methylpyridinium chloride
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                86.06(2)
_cell_angle_beta                 82.118(19)
_cell_angle_gamma                67.102(18)
_cell_formula_units_Z            2
_cell_length_a                   6.9617(17)
_cell_length_b                   7.5941(19)
_cell_length_c                   9.464(2)
_cell_measurement_reflns_used    3556
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.17
_cell_volume                     456.5(2)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 1997)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 1997)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 1997)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2002 (Burla <i>et al.</i>,  2003)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3066
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  0.9853
_exptl_absorpt_correction_T_min  0.90414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'fragment of a plate'
_exptl_crystal_F_000             180
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0261P)^2^+0.1555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.065
_refine_ls_wR_factor_ref         0.0669
_reflns_number_gt                1465
_reflns_number_total             1616
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb4138sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        456.48(19)
_cod_database_code               1546668
_cod_database_fobs_code          1546668