(2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>S</i>)-3,4,5-Trihydroxypipecolic acid dihydrate [(2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>S</i>)-3,4,5-trihydroxypiperidine-2-carboxylic acid dihydrate]
Kathrine V. Booth; Sarah F. Jenkinson; Watkin, David J.; Hazel Sharp; Paul Wyn Jones; Robert J. Nash; George W. J. Fleet; Acta Crystallographica Section E 63 (2007) o3783–o3784; doi:10.1107/S1600536807039281

data_2215294
_publ_section_title
;(2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>S</i>)-3,4,5-Trihydroxypipecolic acid
 dihydrate
 [(2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>S</i>)-3,4,5-trihydroxypiperidine-2-carboxylic
 acid dihydrate]
;
_journal_coeditor_code           WN2187
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3783
_journal_page_last               o3784
_journal_paper_doi               10.1107/S1600536807039281
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H11 N1 O5, 2H2 O'
_chemical_formula_moiety         'C6 H11 N1 O5, 2(H2 O)'
_chemical_formula_sum            'C6 H15 N O7'
_chemical_formula_weight         213.19
_chemical_name_common
;
(2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>S</i>)-3,4,5-Trihydroxypipecolic acid
dihydrate
;
_chemical_name_systematic
;
(2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>S</i>)-3,4,5-Trihydroxypiperidine-2-\
carboxylic acid dihydrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4536(2)
_cell_length_b                   6.7954(2)
_cell_length_c                   20.7965(8)
_cell_measurement_reflns_used    1088
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     912.03(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            4710
_diffrn_reflns_theta_full        26.628
_diffrn_reflns_theta_max         27.451
_diffrn_reflns_theta_min         5.257
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       lath
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9684
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000133
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + (0.04P)^2^ + 0.79P], where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0973
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                1130
_reflns_number_total             1232
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2187.cif
_cod_data_source_block           I
_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 
;
_cod_original_sg_symbol_Hall     ' '
_cod_original_formula_sum        'C6 H15 N1 O7'
_cod_database_code               2215294
_cod_database_fobs_code          2215294