Molecular aggregation in selected crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. III. The <small>L</small>-leucine and <small>L</small>-valine series
Dalhus, Bjørn; Görbitz, Carl Henrik; Acta Crystallographica Section C 55 (1999) 1547–1555; doi:10.1107/S0108270199006162

data_2008942
_publ_section_title
;
 Molecular aggregation in selected crystalline 1:1 complexes of
 hydrophobic <small>D</small>- and <small>L</small>-amino acids. III.
 The <small>L</small>-leucine and <small>L</small>-valine series
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1547
_journal_page_last               1555
_journal_paper_doi               10.1107/S0108270199006162
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C6 H13 N O2 . C4 H9 N O2'
_chemical_formula_structural     'C6 H13 N O2 . C4 H9 N O2'
_chemical_formula_sum            'C10 H22 N2 O4'
_chemical_formula_weight         234.30
_chemical_name_systematic
;
 L-leucine:D-2-aminobutanoic acid
;
_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                90.00
_cell_angle_beta                 112.0260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.16730(10)
_cell_length_b                   23.9998(4)
_cell_length_c                   5.40290(10)
_cell_measurement_reflns_used    5937
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      49.72
_cell_measurement_theta_min      3.40
_cell_volume                     621.13(2)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.025
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16059
_diffrn_reflns_theta_max         49.72
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.410
_refine_ls_extinction_coef       0.39(3)
_refine_ls_extinction_method     'SHELXL (reference?)'
_refine_ls_goodness_of_fit_all   1.151
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         9155
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.151
_refine_ls_restrained_S_obs      1.099
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          -0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0666P)^2^+0.1082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.154
_refine_ls_wR_factor_ref         0.136
_reflns_number_gt                7846
_reflns_number_total             9155
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            os1063.cif
_cod_data_source_block           1
_cod_depositor_comments
;
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^)+(0.0666P)^2^+0.1082P] 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^)+(0.0666P)^2^+0.1082P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C10 H22 N2 O4 '
_cod_database_code               2008942