Redetermination of <small>L</small>-Leucine at 120K
Görbitz, C. H.; Dalhus, B.; Acta Crystallographica Section C 52 (1996) 1754–1756; doi:10.1107/S0108270196002296

data_2005171
_publ_section_title
;
 Redetermination of <small>L</small>-Leucine at 120K
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1754
_journal_page_last               1756
_journal_paper_doi               10.1107/S0108270196002296
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C6 H13 N O2'
_chemical_formula_sum            'C6 H13 N O2'
_chemical_formula_weight         131.17
_chemical_name_systematic
;
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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 94.20(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.562(2)
_cell_length_b                   5.301(1)
_cell_length_c                   14.519(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      15.0
_cell_volume                     734.0(3)
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120(2)
_diffrn_measurement_device       'Nicolet P3'
_diffrn_measurement_method       2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1104
_diffrn_reflns_av_sigmaI/netI    0.1119
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7081
_diffrn_reflns_theta_max         35.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 96
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             288
_exptl_crystal_size_max          1.20
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.214
_refine_ls_abs_structure_details 'Flack (1983) parameter = -0.8(7)'
_refine_ls_abs_structure_Flack   -0.8(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.086
_refine_ls_goodness_of_fit_obs   1.116
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3545
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.137
_refine_ls_restrained_S_obs      1.116
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_obs          0.0435
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0309P)^2^ + 0.0183P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1044
_refine_ls_wR_factor_obs         0.1015
_reflns_number_observed          3195
_reflns_number_total             3546
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            pa1221.cif
_cod_data_source_block           leu
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005171