β-1-Acetamido-4-<i>O</i>-β-<small>D</small>-galactopyranosyl-<small>D</small>-glucopyranose dihydrate
Lakshmanan, Thiruneelakantan; Sriram, Desikan; Loganathan, Duraikannu; Acta Crystallographica Section C 57 (2001) 825–826; doi:10.1107/S0108270101004796

data_2012076
_publ_section_title
;\b-1-Acetamido-4-<i>O</i>-\b-<small>D</small>-galactopyranosyl-<small>D</small>-glucopyranose
 dihydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              825
_journal_page_last               826
_journal_paper_doi               10.1107/S0108270101004796
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C14 H25 N O11, 2H2 O'
_chemical_formula_moiety         'C14 H25 N O11, 2H2 O'
_chemical_formula_sum            'C14 H29 N O13'
_chemical_formula_weight         419.38
_chemical_name_common            'lactosyl acetamide'
_chemical_name_systematic
;
 \b-1-N-Acetamido-(4-O-\b-D-galactopyranosyl)-D-glucopyranose dihydrate
;
_chemical_temperature_decomposition 515.15
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                85.470(10)
_cell_angle_beta                 84.06(2)
_cell_angle_gamma                75.190(10)
_cell_formula_units_Z            1
_cell_length_a                   4.860(6)
_cell_length_b                   7.603(10)
_cell_length_c                   13.242(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     469.8(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  .0000
_diffrn_reflns_av_sigmaI/netI    .0143
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1650
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.78
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         TWO
_exptl_absorpt_coefficient_mu    .132
_exptl_absorpt_correction_T_max  .96
_exptl_absorpt_correction_T_min  .92
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Molen (Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             224
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .34
_refine_diff_density_max         .195
_refine_diff_density_min         -.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         1650
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          .0282
_refine_ls_R_factor_gt           .0269
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0507P)^2^+0.0587P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0719
_reflns_number_gt                1592
_reflns_number_total             1650
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1160.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '242\%C (dec.)'. The value '242\%C (dec.)' was changed to '515.15'
- it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '242\%C (dec.)'. The value '242\%C (dec.)' was changed to '515.15'
- it was converted from degrees Celsius(C) to
Kelvins(K).

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' 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_database_code               2012076