Crystal structure of <i>N</i>,<i>N</i>,<i>N</i>-triethylhydroxylammonium chloride
Averkiev, Boris B.; Valencia, Bianca C.; Getmanenko, Yulia A.; Timofeeva, Tatiana V.; Acta Crystallographica Section E 72 (2016) 1607–1609; doi:10.1107/S2056989016016169

data_2241891
_publ_section_title
;
 Crystal structure of <i>N</i>,<i>N</i>,<i>N</i>-triethylhydroxylammonium
 chloride
;
_journal_coeditor_code           HB7617
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1607
_journal_page_last               1609
_journal_paper_doi               10.1107/S2056989016016169
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C6 H16 N O +, Cl -'
_chemical_formula_moiety         'C6 H16 N O +, Cl -'
_chemical_formula_sum            'C6 H16 Cl N O'
_chemical_formula_weight         153.65
_chemical_name_systematic
;
<i>N</i>,<i>N</i>,<i>N</i>-Triethylhydroxylammonium chloride
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.816(5)
_cell_length_b                   6.371(3)
_cell_length_c                   10.439(4)
_cell_measurement_reflns_used    2230
_cell_measurement_temperature    215(2)
_cell_measurement_theta_max      32.34
_cell_measurement_theta_min      3.57
_cell_volume                     852.4(6)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      215(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12103
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         3.2
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       plate
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.140
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1146 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   0.046(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2484
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+0.0129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                2447
_reflns_number_total             2484
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7617sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        852.3(6)
_cod_database_code               2241891
_cod_database_fobs_code          2241891
_shelx_hkl_checksum              99599
_shelx_res_checksum              9623