(<i>tert</i>-Butyl)(2-hydroxyethyl)ammonium chloride
Valerio-Cárdenas, Cintya; Hernández-Ortega, Simón; Morales-Morales, David; Acta Crystallographica Section E 70 (2014) o783–; doi:10.1107/S1600536814012847

data_2239676
_publ_section_title
;
 (<i>tert</i>-Butyl)(2-hydroxyethyl)ammonium chloride
;
_journal_coeditor_code           GW2144
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o783
_journal_paper_doi               10.1107/S1600536814012847
_journal_volume                  70
_journal_year                    2014
_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>tert</i>-Butyl)(2-hydroxyethyl)ammonium chloride
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 105.8040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5204(3)
_cell_length_b                   7.8742(3)
_cell_length_c                   14.1844(5)
_cell_measurement_reflns_used    2475
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.48
_cell_volume                     915.68(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5487
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.298
_diffrn_reflns_theta_min         2.484
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_description       prism
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1668
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0584P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                1071
_reflns_number_total             1668
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gw2144sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239676
_cod_database_fobs_code          2239676
_shelx_estimated_absorpt_t_min   0.873
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              1826
_shelx_res_checksum              62628
_shelxl_version_number           20.13