4-Hydroxy-2,2,6,6-tetramethylpiperidinium hydrogensulfate monohydrate
Li Xiao; Yun-Hui Zhang; Ying Cui; Xing-Hua Jin; Wei Wang; Acta Crystallographica Section E 64 (2008) o350–o350; doi:10.1107/S1600536807067633

data_2217471
_publ_section_title
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 4-Hydroxy-2,2,6,6-tetramethylpiperidinium hydrogensulfate monohydrate
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_journal_coeditor_code           CV2376
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o350
_journal_page_last               o350
_journal_paper_doi               10.1107/S1600536807067633
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C9 H20 N O +, H O4 S -, H2 O'
_chemical_formula_moiety         'C9 H20 N O +, H O4 S -, H2 O'
_chemical_formula_sum            'C9 H23 N O6 S'
_chemical_formula_weight         273.34
_chemical_name_systematic
;
4-Hydroxy-2,2,6,6-tetramethylpiperidinium hydrogensulfate monohydrat
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                78.465(5)
_cell_angle_beta                 82.546(5)
_cell_angle_gamma                71.586(4)
_cell_formula_units_Z            2
_cell_length_a                   8.334(3)
_cell_length_b                   8.518(3)
_cell_length_c                   10.245(3)
_cell_measurement_reflns_used    1816
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.19
_cell_measurement_theta_min      2.58
_cell_volume                     674.4(4)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.0161
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_diffrn_reflns_limit_k_max       9
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_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3506
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_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.9505
_exptl_absorpt_correction_T_min  0.9363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.045P)^2^+0.4673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                1929
_reflns_number_total             2374
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2376.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        674.3(3)
_cod_database_code               2217471
_cod_database_fobs_code          2217471