1-Allyl-2,3-cyclopentenopyridinium chloride
Partl, Gabriel; Bentivoglio, Gino; Laus, Gerhard; Gelbrich, Thomas; Wurst, Klaus; Huppertz, Hubert; Schottenberger, Herwig; IUCrData 2 (2017) x170669–; doi:10.1107/S2414314617006691

data_1546685
_publ_section_title
;
 1-Allyl-2,3-cyclopentenopyridinium chloride
;
_journal_coeditor_code           SJ4107
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x170669
_journal_paper_doi               10.1107/S2414314617006691
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C11 H14 N +, Cl -'
_chemical_formula_moiety         'C11 H14 N +, Cl -'
_chemical_formula_sum            'C11 H14 Cl N'
_chemical_formula_weight         195.68
_chemical_name_systematic
;
1-Allyl-2,3-cyclopentenopyridinium chloride
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.241(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1093(3)
_cell_length_b                   9.1624(5)
_cell_length_c                   14.6575(7)
_cell_measurement_reflns_used    8675
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.0
_cell_volume                     1086.08(9)
_computing_cell_refinement
;
COLLECT (Hooft, 1998)
;
_computing_data_collection
;
COLLECT (Hooft, 1998)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution    'SHELXT2014 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      233(2)
_diffrn_detector_area_resol_mean 9.6
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6048
_diffrn_reflns_theta_full        24.989
_diffrn_reflns_theta_max         24.989
_diffrn_reflns_theta_min         2.624
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       prism
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1906
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0447P)^2^+0.2786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                1617
_reflns_number_total             1905
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4107sup1.cif
_cod_data_source_block           I
_cod_database_code               1546685
_cod_database_fobs_code          1546685
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.967
_shelx_hkl_checksum              85086
_shelx_res_checksum              9861
_shelxl_version_number           2014/6