<i>N</i>-Hydroxypiperidinium chloride
Wolfgang Kliegel; Ulf Riebe; Brian O. Patrick; Steven J. Rettig; James Trotter; Acta Crystallographica Section E 58 (2002) o509–o510; doi:10.1107/S1600536802005792

data_2201180
_publ_section_title
;
 <i>N</i>-Hydroxypiperidinium chloride
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o509
_journal_page_last               o510
_journal_paper_doi               10.1107/S1600536802005792
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C5 H12 N O 1+, Cl 1-'
_chemical_formula_moiety         'C5 H12 N O 1+, Cl 1-'
_chemical_formula_structural     '(C H2)5 N H O H, Cl'
_chemical_formula_sum            'C5 H12 Cl N O'
_chemical_formula_weight         137.61
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.333(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1304(5)
_cell_length_b                   7.0213(5)
_cell_length_c                   14.4857(9)
_cell_measurement_reflns_used    4174
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      2.86
_cell_volume                     724.00(9)
_computing_cell_refinement       d*TREK
_computing_data_collection
'd*TREK (Molecular Structure Corporation, 2001)'
_computing_data_reduction        d*TREK
_computing_publication_material  'TEXSAN (MSC, 1997)'
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 97
_diffrn_measured_fraction_theta_max 89
_diffrn_measurement_device_type  'Quantum CCD'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6650
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.6
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         2.9
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(d*TREK; Molecular Structure Corporation, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.625
_refine_ls_goodness_of_fit_ref   1.625
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          0.0011
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.061
_refine_ls_wR_factor_ref         0.061
_reflns_number_gt                1230
_reflns_number_total             1526
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            om6086.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        724.00(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201180
_cod_database_fobs_code          2201180