Glycyl-<small>L</small>-proline hemihydrate at 298K
Stephen A. Moggach; Simon Parsons; Lindsay Sawyer; Acta Crystallographica Section E 62 (2006) o1046–o1048; doi:10.1107/S1600536806004922

data_2208451
_publ_section_title
;
 Glycyl-<small>L</small>-proline hemihydrate at 298K
;
_journal_coeditor_code           WN2003
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1046
_journal_page_last               o1048
_journal_paper_doi               10.1107/S1600536806004922
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C7 H12 N2 O3, 0.5H2 O'
_chemical_formula_moiety         'C7 H12 N2 O3, 0.5H2 O'
_chemical_formula_sum            'C7 H13 N2 O3.5'
_chemical_formula_weight         181.19
_chemical_name_systematic        'Glycyl-proline hemihydrate'
_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'
_atom_sites_solution_hydrogens   'calc + difmap'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 110.818(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.171(4)
_cell_length_b                   6.619(3)
_cell_length_c                   12.371(5)
_cell_measurement_reflns_used    685
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_volume                     855.0(6)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
XP (Sheldrick, 1997) and DIAMOND (Crystal Impact, 2004)
;
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5465
_diffrn_reflns_theta_full        26.366
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         1.950
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       plate
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9753
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         1908
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000089
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + (0.05P)^2^ + 0.49P] where P=[max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1434
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                1487
_reflns_number_total             1909
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2003.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 2yb '
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        'C7 H13 N2 O3.50'
_cod_database_code               2208451