Structural relationships in crystals accommodating different stereoisomers of 2-amino-3-methylpentanoic acid
Dalhus, Bjørn; Görbitz, Carl Henrik; Acta Crystallographica Section B 56 (2000) 720–727; doi:10.1107/S0108768100002810

data_2102121
_publ_section_title
;
 Structural relationships in crystals accommodating different
 stereoisomers of 2-amino-3-methylpentanoic acid
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              720
_journal_page_last               727
_journal_paper_doi               10.1107/S0108768100002810
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C6 H13 N O2'
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_symmetry_space_group_name_H-M   'P -1'
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_cell_angle_gamma                109.8571(7)
_cell_formula_units_Z            2
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_cell_length_b                   5.40060(10)
_cell_length_c                   13.2778(2)
_cell_measurement_reflns_used    6724
_cell_measurement_temperature    150(2)
_cell_volume                     352.657(11)
_computing_structure_refinement  'SHELXTL (Sheldrick, 1995)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  .0213
_diffrn_reflns_av_sigmaI/netI    .0395
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
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_exptl_absorpt_coefficient_mu    .092
_exptl_absorpt_correction_T_max  .973
_exptl_absorpt_correction_T_min  .933
_exptl_absorpt_correction_type   'multi-scan (Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       Plate
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_exptl_crystal_size_max          .75
_exptl_crystal_size_mid          .55
_exptl_crystal_size_min          .30
_refine_diff_density_max         .585
_refine_diff_density_min         -.344
_refine_ls_extinction_coef       1.23(7)
_refine_ls_extinction_method     SHELXL
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_refine_ls_goodness_of_fit_obs   1.303
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_refine_ls_restrained_S_obs      1.303
_refine_ls_R_factor_all          .0656
_refine_ls_R_factor_obs          .0605
_refine_ls_shift/esd_max         .032
_refine_ls_shift/esd_mean        .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+0.1597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         .1915
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            os0046.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+0.1597P] 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^)+(0.0561P)^2^+0.1597P] 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        352.660(10)
_cod_database_code               2102121