1-Deoxynojirimycin hydrochloride
Linden, Anthony; Hoos, Roland; Vasella, Andrea; Acta Crystallographica Section C 50 (1994) 746–749; doi:10.1107/S0108270193012417

data_2009743
_publ_section_title
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 1-Deoxynojirimycin hydrochloride
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              746
_journal_page_last               749
_journal_paper_doi               10.1107/S0108270193012417
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C6 H14 N O4 1+, Cl 1-'
_chemical_formula_sum            'C6 H14 Cl N O4'
_chemical_formula_weight         199.63
_chemical_name_common            ' 1-deoxynojirimycin hydrochloride'
_chemical_name_systematic        ' 1,5-Dideoxy-1,5-iminium-glucitol 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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.648(3)
_cell_length_b                   20.473(5)
_cell_length_c                   6.400(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      19.5
_cell_volume                     871.1(6)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control (Molecular Structure Corporation, 1991)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control (Molecular Structure Corporation, 1991)
;
_computing_data_reduction
;
TEXSAN: PROCESS (Molecular Structure Corporation, 1989)
;
_computing_molecular_graphics    'ORTEPII, (Johnson, 1976)'
_computing_publication_material
;
TEXSAN: FINISH (Molecular Structure Corporation, 1989)
;
_computing_structure_refinement
;
TEXSAN: LS (Molecular Structure Corporation, 1989)
;
_computing_structure_solution    'SHELXS86 Patterson (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_measurement_device       'Rigaku AFC-5R diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_number            3650
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_T_max  1.176
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   'empirical (DIFABS: Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.15
_refine_ls_abs_structure_details
;
The absolute configuration was determined by using the CRYSTALS program
system (Carruthers & Watkin, 1986) to refine the final atomic coordinates
together with the enantiopole parameter (Flack, 1983).  The refined value of
the enantiopole parameter was 0.00(5), thus confirming that the atomic
coordinates represented the correct enantiomorph.
;
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     'not applied'
_refine_ls_goodness_of_fit_obs   1.583
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_obs          0.0233
_refine_ls_shift/esd_max         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F~o~)+(0.005F~o~)^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0256
_refine_ls_wR_factor_obs         0.0250
_reflns_number_observed          2340
_reflns_number_total             2526
_reflns_observed_criterion       'I > 3\s(I)'
_cod_data_source_file            sh1087.cif
_cod_data_source_block           VS9305
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-13

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F~o~)+(0.005F~o~)^2^)'
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^(F~o~)+(0.005F~o~)^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        871.1(5)
_cod_database_code               2009743