<i>n</i>-Undecylammonium Chloride Monohydrate
Silver, J.; Martin, S.; Marsh, P. J.; Frampton, C. S.; Acta Crystallographica Section C 52 (1996) 1261–1263; doi:10.1107/S0108270195015770

data_2004934
_publ_section_title
;
 <i>n</i>-Undecylammonium Chloride Monohydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1261
_journal_page_last               1263
_journal_paper_doi               10.1107/S0108270195015770
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C11 H26 N 1+,Cl 1-, H2 O1'
_chemical_formula_moiety         '(C11 H26 N 1+),(Cl 1-),(H2 O)'
_chemical_formula_sum            'C11 H28 Cl N O'
_chemical_formula_weight         225.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 107.34(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.701(2)
_cell_length_b                   40.020(5)
_cell_length_c                   4.6437(6)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    123.0
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      18.8
_cell_volume                     1366.1(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993a)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993b)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123.0
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'RU200 Rigaku rotating Mo anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3227
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.670
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2301
_refine_ls_R_factor_obs          0.0293
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma; w = 1/\s^2^(F)'
_refine_ls_wR_factor_obs         0.0324
_reflns_number_observed          2301
_reflns_number_total             3023
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            cf1038.cif
_cod_data_source_block           cf1038
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2004934