Experimental charge density and electrostatic potential of glycyl-<small>L</small>-threonine dihydrate
Benabicha, Farid; Pichon-Pesme, Virginie; Jelsch, Christian; Lecomte, Claude; Khmou, Ahmed; Acta Crystallographica Section B 56 (2000) 155–165; doi:10.1107/S0108768199014251

data_2101955
_publ_section_title
;
 Experimental charge density and electrostatic potential of
 glycyl-<small>L</small>-threonine dihydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              155
_journal_page_last               165
_journal_paper_doi               10.1107/S0108768199014251
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C6 H12 N2 O4, 2(H2 O)'
_chemical_formula_sum            'C6 H16 N2 O6'
_chemical_formula_weight         212.21
_chemical_name_common            'Glycyl-L-Threonine Dihydrate'
_chemical_name_systematic
;
 Glycyl-L-Threonine Dihydrate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.572(3)
_cell_length_b                   10.039(3)
_cell_length_c                   10.548(3)
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_cell_measurement_temperature    110(5)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      11
_cell_volume                     1013.6(5)
_computing_cell_refinement       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'DREAR (Blessing, 1987, 1989)'
_computing_molecular_graphics    'ORTEP (Johnson, 1970)'
_computing_structure_refinement  'MOLLY (Hansen & Coppens, 1978)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(5)
_diffrn_measured_fraction_theta_full .763
_diffrn_measured_fraction_theta_max .763
_diffrn_measurement_device_type  'ENRAF-NONIUS CAD4 '
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  .0233
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15903
_diffrn_reflns_theta_full        54.91
_diffrn_reflns_theta_max         54.91
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    .124
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             456
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .15
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_refine_ls_R_factor_gt           .0247
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F~o~^2^)]
_refine_ls_weighting_scheme      calc
_reflns_number_gt                3978
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_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            an0564.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' 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:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
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_cell_volume        1013.7(5)
_cod_database_code               2101955