<small>L</small>-Glycyl-<small>L</small>-Glutamine Monohydrate
Panneerselvam, K.; Soriano-García, M.; Acta Crystallographica Section C 51 (1995) 2718–2720; doi:10.1107/S0108270195009218

data_2004244
_publ_section_title
;
 <small>L</small>-Glycyl-<small>L</small>-Glutamine Monohydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2718
_journal_page_last               2720
_journal_paper_doi               10.1107/S0108270195009218
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C7 H13 N3 O4, H2 O1'
_chemical_formula_sum            'C7 H15 N3 O5'
_chemical_formula_weight         221.22
_chemical_name_systematic
;
L-Gylcyl-L-Glutamine monohydrate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.415(2)
_cell_length_b                   11.618(5)
_cell_length_c                   15.558(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      15
_cell_volume                     978.8(8)
_computing_cell_refinement       'XSCANS (Siemens, 1992)'
_computing_data_collection       'P4 diffractometer software'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       P4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1146
_diffrn_reflns_theta_max         56.72
_diffrn_reflns_theta_min         4.75
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       needle
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.197
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   'x = -0.1(3)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.052
_refine_ls_hydrogen_treatment    'All H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         1017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.052
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_obs          0.0340
_refine_ls_shift/esd_max         0.154
_refine_ls_shift/esd_mean        0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0797P)^2^ + 0.0888P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0900
_refine_ls_wR_factor_obs         0.0898
_reflns_number_observed          1011
_reflns_number_total             1017
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            fg1069.cif
_cod_data_source_block           I
_cod_database_code               2004244