3-Chloro-<i>N</i>,<i>N</i>-di-methyl-propan-1-aminium chloride.
Bond, Marcus R.; Silwal, Sajan; IUCrData 8 (2023) x230015–; doi:10.1107/S2414314623000159

data_1569778
_publ_section_title
;
 3-Chloro-<i>N</i>,<i>N</i>-di-methyl-propan-1-aminium chloride.
;
_journal_coeditor_code           HB4422
_journal_issue                   'Pt 1'
_journal_name_full               IUCrData
_journal_page_first              x230015
_journal_paper_doi               10.1107/S2414314623000159
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C5 H13 N Cl+, Cl-'
_chemical_formula_moiety         'C5 H13 N Cl+, Cl-'
_chemical_formula_sum            'C5 H13 Cl2 N'
_chemical_formula_weight         158.06
_chemical_name_systematic
;
3-Chloro-<i>N</i>,<i>N</i>-dimethylpropan-1-aminium chloride
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.9302(8)
_cell_length_b                   15.9302(8)
_cell_length_c                   6.9779(4)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    295.(2)
_cell_measurement_theta_max      24.3484
_cell_measurement_theta_min      3.1873
_cell_volume                     1770.79(16)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker,2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
<i>ShelXle</i> (H\"ubschle et al., 2011), Ortep-3 for Windows (Farrugia,
2012),
Mercury (MacCrae et al., 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      295.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest Eco'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            27888
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       gem
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.327
_exptl_crystal_size_min          0.283
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.210
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 668 quotients [(I+)-(I-)]/[(I+)+(I-)]
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013).
;
_refine_ls_abs_structure_Flack   0.14(3)
_refine_ls_extinction_coef       0.0065(14)
_refine_ls_extinction_method
;
SHELXL2016/6 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         2028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0448P)^2^+0.2670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                1731
_reflns_number_total             2028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4422.cif
_cod_data_source_block           I
_cod_original_cell_volume        1770.8(2)
_cod_database_code               1569778
_shelx_hkl_checksum              66195
_shelx_res_checksum              52188