<small>L</small>-Seryl-<small>L</small>-leucine
Słowikowska, Joanna; Lipkowski, Janusz; Acta Crystallographica Section C 57 (2001) 187–189; doi:10.1107/S0108270100016164

data_2011762
_publ_section_title
;
 <small>L</small>-Seryl-<small>L</small>-leucine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              187
_journal_page_last               189
_journal_paper_doi               10.1107/S0108270100016164
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C9 H18 N2 O4'
_chemical_formula_sum            'C9 H18 N2 O4'
_chemical_formula_weight         218.25
_chemical_name_systematic        ' L-Seryl-L-leucine'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 95.811(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3288(3)
_cell_length_b                   6.3696(6)
_cell_length_c                   18.1263(9)
_cell_measurement_reflns_used    72
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      43.1
_cell_measurement_theta_min      8.4
_cell_volume                     612.09(7)
_computing_cell_refinement       KM4B8
_computing_data_collection
'KM4B8 (Ga\/ldecki, Kowalski, Kucharczyk & Uszy\'nski et al., 1997)'
_computing_data_reduction
'DATAPROC (Ga\/ldecki, Kowalski & Uszy\'nski et al., 1997)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick,1990b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .991
_diffrn_measurement_device_type  'KM4 (KUMA Diffraction)'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .023
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2765
_diffrn_reflns_theta_full        77.18
_diffrn_reflns_theta_max         77.18
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .779
_exptl_absorpt_correction_T_max  .962
_exptl_absorpt_correction_T_min  .625
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Sheldrick, 1990b)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             236
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          .7
_exptl_crystal_size_min          .05
_refine_diff_density_max         .16
_refine_diff_density_min         -.14
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_extinction_coef       .027(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1405
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           .029
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0569P)^2^+0.0176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .077
_reflns_number_gt                1325
_reflns_number_total             1405
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1024.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2011762
_cod_database_fobs_code          2011762