4-Ammonio-1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium dichloride monohydrate
Thomas Q. Hu; Brian O. Patrick; David A. Osmond; Brian R. James; Acta Crystallographica Section E 59 (2003) o1584–o1585; doi:10.1107/S160053680302097X

data_2202711
_publ_section_title
;
 4-Ammonio-1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium dichloride
 monohydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1584
_journal_page_last               o1585
_journal_paper_doi               10.1107/S160053680302097X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C9 H22 N2 O 2+, 2Cl 1-, H2 O'
_chemical_formula_moiety         'C9 H22 N2 O 2+, 2Cl 1-, H2 O'
_chemical_formula_sum            'C9 H24 Cl2 N2 O2'
_chemical_formula_weight         263.21
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.2668(6)
_cell_length_b                   9.1840(5)
_cell_length_c                   24.4710(10)
_cell_measurement_reflns_used    13231
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.21
_cell_volume                     2981.6(2)
_computing_cell_refinement       d*TREK
_computing_data_collection       'd*TREK (Rigaku/MSC, 2001)'
_computing_data_reduction        d*TREK
_computing_publication_material
;
teXsan
;
_computing_structure_refinement
;
teXsan (Molecular Structure Corporation, 1992--1997)
;
_computing_structure_solution
;
SIR97 (Altomare et al., 1999)
;
_diffrn_ambient_temperature      173.2
_diffrn_detector_area_resol_mean 11.76
_diffrn_measured_fraction_theta_full 0.93
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measurement_device_type  'Rigaku/ADSC 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  0.058
_diffrn_reflns_av_sigmaI/netI    0.110
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27028
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  0.9586
_exptl_absorpt_correction_T_min  0.7669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1136.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.104
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0812
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                2001
_reflns_number_total             3286
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            lh6115.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        2981.6(5)
_cod_original_formula_sum        'C9 H24 Cl2 N2 O2 '
_cod_database_code               2202711
_cod_database_fobs_code          2202711