2,2,6,6-Tetramethylpiperidinium Chloride
Kaplan, R. W.; Turnbull, M. M.; Acta Crystallographica Section C 52 (1996) 2049–2051; doi:10.1107/S0108270196001679

data_2005308
_publ_contact_author             'Mark M. Turnbull'
_publ_section_title
;
 2,2,6,6-Tetramethylpiperidinium Chloride
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2049
_journal_page_last               2051
_journal_paper_doi               10.1107/S0108270196001679
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C9 H20 N + , Cl -'
_chemical_formula_sum            'C9 H20 Cl N'
_chemical_formula_weight         177.71
_chemical_name_systematic
;
 2,2,6,6-Tetramethylpiperidinium chloride
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.754(2)
_cell_length_b                   8.910(1)
_cell_length_c                   12.992(2)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      4.84
_cell_volume                     1013.4(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1985)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      158(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0897
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3804
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        3.20
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.3799
_exptl_absorpt_correction_T_min  0.3592
_exptl_absorpt_correction_type   '\y scans (SHELXTL; Sheldrick, 1985)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       small_prism
_exptl_crystal_F_000             392
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .15
_refine_diff_density_max         .257
_refine_diff_density_min         -.206
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.08(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.819
_refine_ls_goodness_of_fit_obs   0.889
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.819
_refine_ls_restrained_S_obs      0.889
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_obs          0.0405
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0343P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0845
_refine_ls_wR_factor_obs         0.0804
_reflns_number_observed          1394
_reflns_number_total             1790
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1077.cif
_cod_data_source_block           rwk74
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0343P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0343P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1013.3(3)
_cod_database_code               2005308