(<i>S</i>)-2-Amino-3-methyl-1-butanol (2<i>S</i>,3<i>S</i>)-hydrogen tartrate monohydrate
Bruun, Rikke Mattsson; Larsen, Sine; Acta Crystallographica Section C 55 (1999) 956–958; doi:10.1107/S0108270199003042

data_2008607
_publ_section_title
;
 (<i>S</i>)-2-Amino-3-methyl-1-butanol (2<i>S</i>,3<i>S</i>)-hydrogen
 tartrate monohydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              956
_journal_page_last               958
_journal_paper_doi               10.1107/S0108270199003042
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C5 H14 NO, C4 H5 O6 , H2 O'
_chemical_formula_sum            'C9 H21 N O8'
_chemical_formula_weight         271.27
_chemical_name_systematic
'  (S)-2-amino-3-methyl-1-butanol-(2S,3S)-hydrogen-tartrate monohydrate'
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2691(7)
_cell_length_b                   10.4214(13)
_cell_length_c                   16.868(2)
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_cell_measurement_theta_min      39.47
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_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'DREADD (Blessing, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122.0(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0115
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_diffrn_reflns_limit_k_max       13
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_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_full        74.92
_diffrn_reflns_theta_max         74.92
_diffrn_reflns_theta_min         4.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 600
_diffrn_standards_interval_time  166.6
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             584
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_refine_diff_density_min         -0.166
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.09(14)
_refine_ls_extinction_coef       0.0071(5)
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_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2549
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w  = 1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.2260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                2503
_reflns_number_total             4414
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            os1047.cif
_cod_data_source_block           global
_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:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.2260P] 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^)+(0.0481P)^2^+0.2260P] 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        1277.9(3)
_cod_database_code               2008607