Lithium l-hydrogen-?-glutamate: A layer structure with asymmetrical tunnels formed by nets with two different macrocycles
Wiesbrock, Frank; Schmidbaur, Hubert; CrystEngComm 5 (2003) 262–; doi:10.1039/b304689c

data_7204677
_publ_section_title
;
 Lithium l-hydrogen-?-glutamate: A layer structure with asymmetrical
 tunnels formed by nets with two different macrocycles
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              262
_journal_paper_doi               10.1039/b304689c
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C5 H8 Li N O4'
_chemical_formula_weight         153.06
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.030(2)
_cell_angle_beta                 106.037(2)
_cell_angle_gamma                95.972(3)
_cell_formula_units_Z            2
_cell_length_a                   5.2961(2)
_cell_length_b                   7.8521(3)
_cell_length_c                   7.9506(4)
_cell_measurement_reflns_used    9549
_cell_measurement_temperature    143(2)
_cell_volume                     315.89(2)
_computing_cell_refinement       DENZO
_computing_data_collection       XPRESS
_computing_data_reduction        SCALEPACK
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Nonius DIP 2020'
_diffrn_measurement_method       phi-rotation
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9549
_diffrn_reflns_theta_full        27.22
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   DELABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             160
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.7(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         1312
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+0.0823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                1269
_reflns_number_total             1312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304689c.txt
_cod_data_source_block           wies18
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7204677