1-(Pyrrolidin-1-yl)ethan-1-iminium chloride
Artis, Rylan; Padgett, Clifford W.; Quillian, Brandon; IUCrData 8 (2023) x230790–; doi:10.1107/S2414314623007903

data_1569866
_publ_section_title
;
 1-(Pyrrolidin-1-yl)ethan-1-iminium chloride
;
_journal_coeditor_code           HB4444
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x230790
_journal_paper_doi               10.1107/S2414314623007903
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C6 H13 N2 +, Cl -'
_chemical_formula_moiety         'C6 H13 N2 +, Cl -'
_chemical_formula_sum            'C6 H13 Cl N2'
_chemical_formula_weight         148.63
_chemical_name_systematic
;
1-(Pyrrolidin-1-yl)ethan-1-iminium chloride
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.8200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.72340(10)
_cell_length_b                   11.29610(10)
_cell_length_c                   12.6591(2)
_cell_measurement_reflns_used    5627
_cell_measurement_temperature    299.70(10)
_cell_measurement_theta_max      69.2840
_cell_measurement_theta_min      3.5270
_cell_volume                     808.76(2)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      299.70(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8326
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.748
_diffrn_reflns_theta_min         5.276
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.528
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       needle
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.175
_refine_ls_extinction_coef       0.0060(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1514
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0521P)^2^+0.1032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                1343
_reflns_number_total             1514
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4444.cif
_cod_data_source_block           I
_cod_database_code               1569866
_shelx_estimated_absorpt_t_min   0.417
_shelx_estimated_absorpt_t_max   0.719
_shelx_hkl_checksum              92118
_shelx_res_checksum              92569