<i>N</i>,<i>N</i>-Dimethyl-<i>N</i>-propylpropan-1-aminium chloride monohydrate
Kärnä, Minna; Lahtinen, Manu; Valkonen, Jussi; Acta Crystallographica Section E 64 (2008) o2100–; doi:10.1107/S1600536808032340

data_2219825
_publ_section_title
;
 <i>N</i>,<i>N</i>-Dimethyl-<i>N</i>-propylpropan-1-aminium chloride
 monohydrate
;
_journal_coeditor_code           CV2460
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2100
_journal_paper_doi               10.1107/S1600536808032340
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C8 H20 N +, Cl -, H2 O'
_chemical_formula_moiety         'C8 H20 N +, Cl -, H2 O'
_chemical_formula_sum            'C8 H22 Cl N O'
_chemical_formula_weight         183.72
_chemical_name_systematic
;<i>N</i>,<i>N</i>-Dimethyl-<i>N</i>-propylpropan-1-aminium chloride
 monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9870(16)
_cell_length_b                   9.4210(19)
_cell_length_c                   14.875(3)
_cell_measurement_reflns_used    1705
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      63.69
_cell_measurement_theta_min      0.88
_cell_volume                     1101.5(4)
_computing_cell_refinement
'DENZO-SMN (Otwinowski & Minor, 1997; Otwinowski <i>et al.</i>,  2003)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction
'DENZO-SMN (Otwinowski & Minor, 1997; Otwinowski <i>et al.</i>,  2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius Kappa APEXII'
_diffrn_measurement_method       '\f and \w '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6471
_diffrn_reflns_theta_full        63.39
_diffrn_reflns_theta_max         63.39
_diffrn_reflns_theta_min         5.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.706
_exptl_absorpt_correction_T_max  0.7372
_exptl_absorpt_correction_T_min  0.5343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.2799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                1474
_reflns_number_total             1784
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2460.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219825
_cod_database_fobs_code          2219825