(+)-(<i>Z</i>)-(1<i>S</i>,2<i>S</i>,3<i>S</i>,4<i>R</i>,1'<i>S</i>,2'<i>S</i>,3'<i>S</i>,4'<i>R</i>,5'<i>R</i>)-2,3,4-Trihydroxy-5-(hydroxymethyl)-<i>N</i>-[2',3',4'-trihydroxy-5'-(hydroxymethyl)cyclohex-1'-yl]cyclohex-5-en-1-aminium chloride dihydrate
Chang, Hong-Jie; Feng, Xiao-Long; Zhu, Jia-Rong; Ng, Seik Weng; Acta Crystallographica Section E 61 (2005) o3839–o3841; doi:10.1107/S1600536805033891

data_2207351
_publ_section_title
;(+)-(<i>Z</i>)-(1<i>S</i>,2<i>S</i>,3<i>S</i>,4<i>R</i>,1'<i>S</i>,2'<i>S</i>,3'<i>S</i>,4'<i>R</i>,5'<i>R</i>)-2,3,4-Trihydroxy-5-(hydroxymethyl)-<i>N</i>-[2',3',4'-trihydroxy-5'-(hydroxymethyl)cyclohex-1'-yl]cyclohex-5-en-1-aminium
 chloride dihydrate
;
_journal_coeditor_code           SU6225
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3839
_journal_page_last               o3841
_journal_paper_doi               10.1107/S1600536805033891
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C14 H26 N O8 +, Cl -, 2H2 O'
_chemical_formula_moiety         'C14 H26 N O8 +, Cl -, 2H2 O'
_chemical_formula_sum            'C14 H30 Cl N O10'
_chemical_formula_weight         407.84
_chemical_name_common            'Validoxylamine hydrochloride dihydrate'
_chemical_name_systematic
;(+)-(Z)-(1S,2S,3S,4R,1'S,2'S,3'S,4'R,5'R)-2,3,4-Trihydroxy-5-(hydroxymethyl)-
N-[2',3',4'-trihydroxy-5'-(hydroxymethyl)cyclohex-1'-yl]cyclohex-5-en-1-aminium
chloride
 dihydrate
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9421(3)
_cell_length_b                   7.9421
_cell_length_c                   29.0280(10)
_cell_measurement_reflns_used    7629
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.56
_cell_volume                     1831.00(9)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            10894
_diffrn_reflns_theta_full        27.02
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  0.9160
_exptl_absorpt_correction_T_min  0.8865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.283
_refine_ls_abs_structure_details 'Flack (1983), 746 Friedel pairs'
_refine_ls_abs_structure_Flack   0.16(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2006
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.044P)^2^+0.4597P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                1894
_reflns_number_total             2006
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6225.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 'Tetragonal' changed to 'tetragonal'
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        1831.00(7)
_cod_database_code               2207351
_cod_database_fobs_code          2207351