<small>L</small>-Isoleucyl-<small>L</small>-asparagine 1.094-hydrate: a hybrid hydrogen-bonding pattern
Görbitz, Carl Henrik; Backe, Paul Hoff; Acta Crystallographica Section C 66 (2010) o349–o352; doi:10.1107/S0108270110020895

data_2017715
_publ_section_title
;
 <small>L</small>-Isoleucyl-<small>L</small>-asparagine 1.094-hydrate:
 a hybrid hydrogen-bonding pattern
;
_journal_coeditor_code           JZ3182
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o349
_journal_page_last               o352
_journal_paper_doi               10.1107/S0108270110020895
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C10 H19 N3 O4 , 1.094H2 O'
_chemical_formula_moiety         'C10 H19 N3 O4 , 1.094H2 O'
_chemical_formula_sum            'C10 H21.188 N3 O5.094'
_chemical_formula_weight         265.01
_chemical_name_systematic
;
L-Isoleucyl-L-asparagine
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   4.7855(4)
_cell_length_b                   18.2887(15)
_cell_length_c                   31.247(3)
_cell_measurement_reflns_used    50.56
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.30
_cell_volume                     2734.8(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method
;
Three sets of frames each taken over 0.3\% \w rotation with 20 s
exposure time. Detector set at 2\q = 26\%, crystal-to-detector distance
6.00 cm.
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            18243
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.30
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9776
_exptl_absorpt_correction_T_min  0.7505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         3860
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.6738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                2902
_reflns_number_total             3860
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz3182.cif
_cod_data_source_block           I
_cod_database_code               2017715
_cod_database_fobs_code          2017715