Accurate hydrogen parameters for the amino acid <small>L</small>-leucine
Binns, Jack; Parsons, Simon; McIntyre, Garry J.; Acta Crystallographica Section B 72 (2016) 885–892; doi:10.1107/S2052520616015699

data_2108011
_publ_section_title
;
 Accurate hydrogen parameters for the amino acid <small>L</small>-leucine
;
_journal_coeditor_code           FX5005
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              885
_journal_page_last               892
_journal_paper_doi               10.1107/S2052520616015699
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'C6 H13 N O2'
_chemical_formula_sum            'C6 H13 N O2'
_chemical_formula_weight         131.17
_chemical_name_common            'l-leucine at 300 K'
_chemical_name_systematic        '2-amino-4-methylpentanoic acid'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.06(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.606(3)
_cell_length_b                   5.324(7)
_cell_length_c                   14.666(2)
_cell_measurement_temperature    300
_cell_volume                     748.2(10)
_computing_cell_refinement       'LaueG (Piltz, 2011)'
_computing_data_collection       'MAATEL/ANSTO control program'
_computing_data_reduction
;
argonne_boxes (Wilkinson et al., 1988) & LaueG (Piltz, 2011)'
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device       'Laue image-plate diffractometer'
_diffrn_measurement_device_type  KOALA
_diffrn_measurement_method       Laue
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.80
_diffrn_reflns_av_R_equivalents  0.1116
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24819
_diffrn_reflns_reduction_process 'LaueG (Piltz, 2011)'
_diffrn_reflns_theta_full        71.31
_diffrn_reflns_theta_max         71.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.132
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       plate
_exptl_crystal_F_000             288
_exptl_crystal_size_max          2
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.631
_refine_ls_abs_structure_details
;
Absolute structure known from synthesis
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         1647
_refine_ls_number_restraints     361
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+6.3211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                1367
_reflns_number_total             1648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fx5005sup1.cif
_cod_data_source_block           leu_300
_cod_database_code               2108011
_cod_database_fobs_code          2108011
_shelx_hkl_checksum              77408
_shelx_res_checksum              27251