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_2008948
_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         'C5 H11 N O2 . C5 H11 N O2 S'
_chemical_formula_structural     'C5 H11 N O2 . C5 H11 N O2 S'
_chemical_formula_sum            'C10 H22 N2 O4 S'
_chemical_formula_weight         266.36
_chemical_name_systematic
;
 L-valine:D-methionine
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.9379(2)
_cell_length_b                   4.70320(10)
_cell_length_c                   10.00110(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      49.99
_cell_measurement_theta_min      2.15
_cell_volume                     1361.16(3)
_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  0.044
_diffrn_reflns_av_sigmaI/netI    0.047
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34193
_diffrn_reflns_theta_max         49.99
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             576
_exptl_crystal_size_max          1.20
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.370
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_coef       0.0140(10)
_refine_ls_extinction_method     'SHELXL (reference?)'
_refine_ls_goodness_of_fit_all   1.133
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.168
_refine_ls_R_factor_all          0.070
_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^)+(0.0318P)^2^+0.2437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.117
_refine_ls_wR_factor_ref         0.109
_reflns_number_gt                10210
_reflns_number_total             12464
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            os1063.cif
_cod_data_source_block           7
_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^)+(0.0318P)^2^+0.2437P] 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^)+(0.0318P)^2^+0.2437P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2008948