Complexes Between <small>L</small>-Leucine and its Precipitants
Hasegawa, Kazuhiro; Ishikawa, Kohki; Kawaoka, Rie; Sano, Chiaki; Iitani, Kinzo; Komatsu, Hiroshi; Nagashima, Nobuya; Acta Crystallographica Section C 54 (1998) 637–641; doi:10.1107/S0108270197018106

data_2007256
_publ_section_title
;
 Complexes Between <small>L</small>-Leucine and its Precipitants
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              637
_journal_page_last               641
_journal_paper_doi               10.1107/S0108270197018106
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C6 H14 N1 O2 1+, C8 H9 O3 S1 1-, H2 O1'
_chemical_formula_moiety         'C14 H23 N O5 S, H2 O'
_chemical_formula_sum            'C14 H25 N O6 S'
_chemical_formula_weight         335.41
_chemical_name_systematic
;
L-leucine 3,4-dimethylbenzenesulfonate monohydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.855(7)
_cell_length_b                   28.479(9)
_cell_length_c                   6.2800(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      40
_cell_measurement_theta_min      30
_cell_volume                     1762.5(14)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction        'MSC/AFC Diffractometer Control Software'
_computing_publication_material
'PLUTO (Motherwell & Clegg, 1978) and ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'ALLS (Lapp & Jacobson, 1979)'
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_measurement_device       'Rigaku AFC-5S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
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_diffrn_reflns_number            2142
_diffrn_reflns_theta_max         80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.870
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   'empirical via \y scans (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      1.268
_exptl_crystal_density_method    'flotation in isooctane--carbon tetrachloride'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.7
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_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1687
_refine_ls_R_factor_obs          .044
_refine_ls_shift/esd_max         0.052
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .044
_reflns_number_observed          1687
_reflns_number_total             2142
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            oa1024.cif
_cod_data_source_block           Leu_o-DMBS
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-17

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1763(5)
_cod_database_code               2007256