Lactosylurea Dihydrate
Marilyn M. Olmstead; Ming Hu; Mark J. Kurth; John M. Krochta; You-Lo Hsieh; Acta Crystallographica Section C 53 (1997) 915–916; doi:10.1107/S0108270197002849

data_2006339
_publ_contact_author
; Dr. Marilyn M. Olmstead
  Department of Chemistry
  University of California
  Davis, CA 95616
  USA
;
_publ_section_title
;
 Lactosylurea Dihydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              915
_journal_page_last               916
_journal_paper_doi               10.1107/S0108270197002849
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C13 H24 N2 O11 , 2H2 O'
_chemical_formula_moiety         'C13 H24 N2 O11,2H2 O'
_chemical_formula_sum            'C13 H28 N2 O13'
_chemical_formula_weight         420.37
_chemical_name_common            lactosylurea
_chemical_name_systematic
;
 4-O-beta-D-galactopyranosyl-D-glucopyranosyl urea
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                87.836(7)
_cell_angle_beta                 86.108(6)
_cell_angle_gamma                77.183(6)
_cell_formula_units_Z            1
_cell_length_a                   4.7378(3)
_cell_length_b                   7.5284(6)
_cell_length_c                   13.1036(11)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      10
_cell_volume                     454.56(6)
_computing_cell_refinement       'P3/P4-PC Software'
_computing_data_collection       'P3/P4-PC Software (Siemens, 1991a)'
_computing_data_reduction        'XDISK (Siemens, 1991b)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1590
_diffrn_reflns_theta_max         56.99
_diffrn_reflns_theta_min         3.38
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   'XABS2 (Please provide reference, 19??)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepipeds
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.193
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       0.010(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         1590
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_obs          .0271
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0414P)^2^+0.1374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0694
_refine_ls_wR_factor_obs         .0689
_reflns_number_observed          1573
_reflns_number_total             1590
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sx1015.cif
_cod_data_source_block           mn497
_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:

'_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 

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^)+(0.0414P)^2^+0.1374P] 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^)+(0.0414P)^2^+0.1374P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        454.54(4)
_cod_database_code               2006339