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_2102122
_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'
_chemical_formula_weight         131.17
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.000
_cell_angle_beta                 98.0330(10)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   9.67060(10)
_cell_length_b                   5.25830(10)
_cell_length_c                   14.1018(2)
_cell_measurement_reflns_used    7959
_cell_measurement_temperature    150(2)
_cell_volume                     710.053(18)
_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
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0286
_diffrn_reflns_av_sigmaI/netI    .0521
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16583
_diffrn_reflns_theta_max         40.0
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    .091
_exptl_absorpt_correction_T_max  .995
_exptl_absorpt_correction_T_min  .921
_exptl_absorpt_correction_type   'multi-scan (Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       Plate
_exptl_crystal_F_000             288
_exptl_crystal_size_max          .90
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .05
_refine_diff_density_max         .535
_refine_diff_density_min         -.308
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .6(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.062
_refine_ls_goodness_of_fit_obs   1.074
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         11371
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.091
_refine_ls_restrained_S_obs      1.074
_refine_ls_R_factor_all          .0714
_refine_ls_R_factor_obs          .0483
_refine_ls_shift/esd_max         -.002
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+0.0061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1237
_refine_ls_wR_factor_obs         .1080
_reflns_number_observed          8967
_reflns_number_total             11372
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            os0046.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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^)+(0.0567P)^2^+0.0061P] 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^)+(0.0567P)^2^+0.0061P] 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        710.05(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2102122
_cod_database_fobs_code          2102122