Nanotubes of <small>L</small>-isoleucyl-<small>L</small>-leucine 0.91-hydrate
Görbitz, Carl Henrik; Acta Crystallographica Section E 60 (2004) o626–o628; doi:10.1107/S1600536804006427

data_2203395
_publ_section_title
;
 Nanotubes of <small>L</small>-isoleucyl-<small>L</small>-leucine
 0.91-hydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o626
_journal_page_last               o628
_journal_paper_doi               10.1107/S1600536804006427
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C12 H24 N2 O3 , 0.91 H2 O'
_chemical_formula_moiety         'C12 H24 N2 O3 , 0.91 H2 O'
_chemical_formula_sum            'C12 H25.83 N2 O3.91'
_chemical_formula_weight         260.82
_chemical_name_systematic        ?
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.830(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.243(2)
_cell_length_b                   5.3251(4)
_cell_length_c                   18.1469(12)
_cell_measurement_reflns_used    4227
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.26
_cell_volume                     3003.1(4)
_computing_cell_refinement       'SAINT+ (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT+
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8896
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9998
_exptl_absorpt_correction_T_min  0.8573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             1145
_exptl_crystal_size_max          1.35
_exptl_crystal_size_mid          0.007
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         3390
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+1.7788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                2948
_reflns_number_total             3390
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6339.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2203395
_cod_database_fobs_code          2203395