(2<i>R</i>,3<i>R</i>,4<i>R</i>,5<i>S</i>)-3,4,5-Trihydroxy-2-(2-hydroxyethyl)piperidinium chloride
Koman, Marian; Szolcsányi, Peter; Gracza, Tibor; Acta Crystallographica Section C 56 (2000) e138–e138; doi:10.1107/S0108270100003231

data_2010837
_publ_section_title
;(2<i>R</i>,3<i>R</i>,4<i>R</i>,5<i>S</i>)-3,4,5-Trihydroxy-2-(2-hydroxyethyl)piperidinium
 chloride
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e138
_journal_page_last               e138
_journal_paper_doi               10.1107/S0108270100003231
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C7 H16 N O4 1+, Cl 1-'
_chemical_formula_sum            'C7 H16 Cl N O4'
_chemical_formula_weight         213.66
_chemical_name_systematic
;
(2R,3R,4R,5S)-2-(2-Hydroxyethyl)-3,4,5-trihydroxypiperidine
hydrochloride
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 92.46(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8910(10)
_cell_length_b                   7.3450(10)
_cell_length_c                   9.497(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.24
_cell_measurement_theta_min      4.53
_cell_volume                     480.24(14)
_computing_cell_refinement       'Syntex P2~1~ Software'
_computing_data_collection       'Syntex P2~1~ Software (Syntex, 1973)'
_computing_data_reduction        'XP21 (Pavel\<c\'ik, 1993)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .048
_diffrn_reflns_av_sigmaI/netI    .0366
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1663
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        15
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .382
_exptl_absorpt_correction_T_max  .926
_exptl_absorpt_correction_T_min  .791
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangle shape'
_exptl_crystal_F_000             228
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .5
_exptl_crystal_size_min          .2
_refine_diff_density_max         .84
_refine_diff_density_min         -.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .906
_refine_ls_goodness_of_fit_ref   .933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1461
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.490
_refine_ls_restrained_S_obs      .932
_refine_ls_R_factor_all          .089
_refine_ls_R_factor_gt           .056
_refine_ls_shift/esd_mean        .000
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1308P)^2^+0.3128P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .276
_refine_ls_wR_factor_ref         .157
_reflns_number_gt                1222
_reflns_number_total             1566
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0204.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1308P)^2^+0.3128P] 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^)+(0.1308P)^2^+0.3128P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2010837