Solvent Site Preferences in the Crystal Structures of L-Leucyl-L-leucine Alcohol (1:1) Complexes
Gorbitz, Carl Henrik; Acta Chemica Scandinavica 52 (1998) 1343–1352; doi:10.3891/acta.chem.scand.52-1343

data_1557050
_publ_section_title
;
 Solvent Site Preferences in the Crystal Structures of L-Leucyl-L-leucine
 Alcohol (1:1) Complexes
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1343
_journal_page_last               1352
_journal_paper_doi               10.3891/acta.chem.scand.52-1343
_journal_volume                  52
_journal_year                    1998
_chemical_formula_moiety         'C12 H24 N2 O3, C3 H8 O'
_chemical_formula_sum            'C15 H32 N2 O4'
_chemical_formula_weight         304.43
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 115.2670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7343(2)
_cell_length_b                   23.9980(5)
_cell_length_c                   9.4480(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1790.89(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18080
_diffrn_reflns_theta_max         36.71
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.081
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_F_000             672
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.81(91)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.977
_refine_ls_goodness_of_fit_obs   1.102
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         9902
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.994
_refine_ls_restrained_S_obs      1.102
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_obs          0.0626
_refine_ls_shift/esd_max         0.262
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0829P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1702
_refine_ls_wR_factor_obs         0.1418
_reflns_number_observed          5728
_reflns_number_total             9903
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            Acta-Chem-Scand-1998-52-1343-2.cif
_cod_data_source_block           ll2x
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0829P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0829P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1557050