Racemic dipeptide glycyl-<small>DL</small>-leucine at 120K
Bombicz, Petra; Dittrich, Birger; Strumpel, Marianna; Nabein, Hans-Peter; Luger, Peter; Acta Crystallographica Section C 56 (2000) 1447–1449; doi:10.1107/S0108270100011616

data_2011663
_publ_section_title
;
 Racemic dipeptide glycyl-<small>DL</small>-leucine at 120K
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1447
_journal_page_last               1449
_journal_paper_doi               10.1107/S0108270100011616
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C8 H16 N2 O3'
_chemical_formula_sum            'C8 H16 N2 O3'
_chemical_formula_weight         188.23
_chemical_name_common            glycyl-dl-leucine
_chemical_name_systematic
;
dl-2-(2-amino-acetylamino)-4-metyhl-pentanoic acid
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.45(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.038(6)
_cell_length_b                   7.2330(10)
_cell_length_c                   9.629(2)
_cell_measurement_reflns_used    9661
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.83
_cell_measurement_theta_min      1.41
_cell_volume                     2013.3(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), PLATON (Spek, 1990),
SCHAKAL (Keller, 1997)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full .981
_diffrn_measured_fraction_theta_max .981
_diffrn_measurement_device_type  'Bruker AXS SMART CCD diffractometer'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0237
_diffrn_reflns_av_sigmaI/netI    .0162
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13963
_diffrn_reflns_theta_full        30.83
_diffrn_reflns_theta_max         30.83
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        none
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    .095
_exptl_absorpt_correction_T_max  .9721
_exptl_absorpt_correction_T_min  .9263
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Blessing, 1995; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             816
_exptl_crystal_size_max          .82
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .30
_refine_diff_density_max         .473
_refine_diff_density_min         -.260
_refine_ls_extinction_coef       .0043(8)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          .0447
_refine_ls_R_factor_gt           .0409
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0697P)^2^+0.7749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1148
_reflns_number_gt                2782
_reflns_number_total             3108
_reflns_threshold_expression     'I > 2 \s (I)'
_cod_data_source_file            sk1407.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011663
_cod_database_fobs_code          2011663