<i>Ab initio</i> structure determination of the hygroscopic anhydrous form of α-lactose by powder X-ray diffraction
Cyril Platteau; Jacques Lefebvre; Frederic Affouard; Patrick Derollez; Acta Crystallographica Section B 60 (2004) 453–460; doi:10.1107/S0108768104014375

data_2102563
_publ_section_title
;
 <i>Ab initio</i> structure determination of the hygroscopic anhydrous
 form of \a-lactose by powder X-ray diffraction
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              453
_journal_page_last               460
_journal_paper_doi               10.1107/S0108768104014375
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C12 H22 O11'
_chemical_formula_structural     '(C6 H11 O5) O (C6 H11 O5)'
_chemical_formula_sum            'C12 H22 O11'
_chemical_formula_weight         342.30
_chemical_name_common            'hygroscopic alpha-lactose'
_chemical_name_systematic        ' 4-O-beta-D-galactopyranosyl-D-glucopyranose'
_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'
_cell_angle_alpha                90.00000
_cell_angle_beta                 103.6909(15)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   7.7795(2)
_cell_length_b                   19.6931(6)
_cell_length_c                   4.90643(11)
_cell_measurement_temperature    293
_cell_volume                     730.32(3)
_computing_data_collection       PEAKOC
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'SHELX97 and PARST'
_computing_structure_refinement  FULLPROF
_computing_structure_solution    FOX
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius FR 590'
_diffrn_radiation_monochromator  'quartz (curved monochromator)'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_diffrn_reflns_theta_full        39.97
_exptl_absorpt_coefficient_mu    1.22
_exptl_absorpt_correction_type   cylinder
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             364
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1073
_refine_ls_number_restraints     59
_cod_data_source_file            lc5007.cif
_cod_data_source_block           hygroscopic_alpha_lactose
_cod_depositor_comments
;
 Moving the _geom_hbond_atom_site_label_D, _geom_hbond_atom_site_label_H
 data item into the main _geom_hbond loop.

 Antanas Vaitkus,
 2017-01-29

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 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2102563