#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:02:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179822 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/18/7011891.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7011891
loop_
_publ_author_name
'Wiesbrock, Frank'
'Schmidbaur, Hubert'
_publ_section_title
;
 Zinc and lithium hydrogen-??-glutamate: large-pore network layer
 structures
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3201
_journal_paper_doi               10.1039/b205327f
_journal_year                    2002
_chemical_formula_sum            'C5 H10 Li N O5'
_chemical_formula_weight         171.08
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.1410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3350(2)
_cell_length_b                   10.3040(2)
_cell_length_c                   9.7550(2)
_cell_measurement_reflns_used    18561
_cell_measurement_temperature    143(2)
_cell_volume                     731.56(3)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.039
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18561
_diffrn_reflns_theta_full        27.22
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0497P)²+0.2911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                1511
_reflns_number_total             1619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205327f.txt
_cod_data_source_block           wies9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7011891
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.35005(11) 0.80296(8) 0.08110(9) 0.0185(2) Uani 1 1 d . . .
O4 O -0.29777(11) 0.84565(8) 0.58278(8) 0.0169(2) Uani 1 1 d . . .
O3 O -0.29973(12) 1.00003(8) 0.42156(9) 0.0220(2) Uani 1 1 d . . .
O1 O 0.18156(11) 0.98291(8) 0.08887(8) 0.0167(2) Uani 1 1 d . . .
N1 N -0.17407(13) 0.89883(9) 0.17516(10) 0.0141(2) Uani 1 1 d . . .
C2 C 0.14041(15) 0.81314(11) 0.24859(11) 0.0151(2) Uani 1 1 d . . .
C1 C 0.22973(14) 0.87093(11) 0.12958(11) 0.0137(2) Uani 1 1 d . . .
C4 C -0.09014(15) 0.82427(11) 0.41528(11) 0.0153(2) Uani 1 1 d . . .
C3 C -0.02086(15) 0.88907(10) 0.29190(11) 0.0133(2) Uani 1 1 d . . .
C5 C -0.24213(15) 0.89628(11) 0.47689(11) 0.0138(2) Uani 1 1 d . . .
Li1 Li -0.4599(3) 1.13722(19) 0.3592(2) 0.0170(4) Uani 1 1 d . . .
H31 H 0.018(2) 0.9773(14) 0.3157(15) 0.014(3) Uiso 1 1 d . . .
H41 H -0.133(2) 0.7342(17) 0.3916(16) 0.027(4) Uiso 1 1 d . . .
H21 H 0.233(2) 0.8097(16) 0.3302(17) 0.026(4) Uiso 1 1 d . . .
H42 H 0.014(2) 0.8174(15) 0.4869(17) 0.023(4) Uiso 1 1 d . . .
H3 H -0.269(2) 0.9442(16) 0.2047(16) 0.021(4) Uiso 1 1 d . . .
H2 H -0.142(2) 0.9435(17) 0.1012(18) 0.028(4) Uiso 1 1 d . . .
H22 H 0.105(2) 0.7220(17) 0.2266(17) 0.026(4) Uiso 1 1 d . . .
H1 H -0.219(2) 0.8158(18) 0.1461(18) 0.031(4) Uiso 1 1 d . . .
O01 O -0.48528(13) 1.11085(9) 0.15600(9) 0.0214(2) Uani 1 1 d . . .
H02 H -0.585(3) 1.0704(19) 0.1274(19) 0.040(5) Uiso 1 1 d . . .
H01 H -0.437(3) 1.142(2) 0.080(2) 0.053(6) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O2 Li1 131.05(9) . 2_545 ?
C5 O4 Li1 126.81(9) . 3_476 ?
C5 O3 Li1 160.74(10) . . ?
C3 N1 H3 108.8(10) . . ?
C3 N1 H2 113.1(10) . . ?
H3 N1 H2 105.8(15) . . ?
C3 N1 H1 111.5(11) . . ?
H3 N1 H1 107.9(14) . . ?
H2 N1 H1 109.5(15) . . ?
C3 C2 C1 115.69(9) . . ?
C3 C2 H21 106.1(9) . . ?
C1 C2 H21 108.2(10) . . ?
C3 C2 H22 110.9(9) . . ?
C1 C2 H22 109.3(9) . . ?
H21 C2 H22 106.1(13) . . ?
O1 C1 O2 124.94(10) . . ?
O1 C1 C2 117.97(9) . . ?
O2 C1 C2 117.07(10) . . ?
C3 C4 C5 115.60(9) . . ?
C3 C4 H41 110.6(9) . . ?
C5 C4 H41 108.8(9) . . ?
C3 C4 H42 106.9(9) . . ?
C5 C4 H42 107.5(9) . . ?
H41 C4 H42 107.1(13) . . ?
N1 C3 C4 109.77(9) . . ?
N1 C3 C2 111.01(9) . . ?
C4 C3 C2 110.03(9) . . ?
N1 C3 H31 106.7(8) . . ?
C4 C3 H31 109.8(8) . . ?
C2 C3 H31 109.5(9) . . ?
O3 C5 O4 125.35(10) . . ?
O3 C5 C4 118.15(10) . . ?
O4 C5 C4 116.49(9) . . ?
O3 Li1 O4 121.99(11) . 3_476 ?
O3 Li1 O2 110.04(10) . 2 ?
O4 Li1 O2 101.14(10) 3_476 2 ?
O3 Li1 O01 101.32(10) . . ?
O4 Li1 O01 109.14(10) 3_476 . ?
O2 Li1 O01 113.74(10) 2 . ?
Li1 O01 H02 111.2(13) . . ?
Li1 O01 H01 139.2(14) . . ?
H02 O01 H01 108.0(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C1 1.2636(14) . ?
O2 Li1 1.946(2) 2_545 ?
O4 C5 1.2691(14) . ?
O4 Li1 1.940(2) 3_476 ?
O3 C5 1.2474(14) . ?
O3 Li1 1.890(2) . ?
O1 C1 1.2566(14) . ?
N1 C3 1.5006(14) . ?
N1 H3 0.912(17) . ?
N1 H2 0.911(18) . ?
N1 H1 0.947(18) . ?
C2 C3 1.5212(15) . ?
C2 C1 1.5234(15) . ?
C2 H21 0.981(17) . ?
C2 H22 0.990(17) . ?
C4 C3 1.5181(15) . ?
C4 C5 1.5235(15) . ?
C4 H41 0.997(17) . ?
C4 H42 0.973(17) . ?
C3 H31 0.972(15) . ?
Li1 O4 1.940(2) 3_476 ?
Li1 O2 1.946(2) 2 ?
Li1 O01 1.987(2) . ?
O01 H02 0.86(2) . ?
O01 H01 0.92(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Li1 O2 C1 O1 173.18(11) 2_545 . . . ?
Li1 O2 C1 C2 -5.30(17) 2_545 . . . ?
C3 C2 C1 O1 9.17(15) . . . . ?
C3 C2 C1 O2 -172.24(9) . . . . ?
C5 C4 C3 N1 -62.26(12) . . . . ?
C5 C4 C3 C2 175.30(9) . . . . ?
C1 C2 C3 N1 61.02(12) . . . . ?
C1 C2 C3 C4 -177.27(9) . . . . ?
Li1 O3 C5 O4 -32.6(4) . . . . ?
Li1 O3 C5 C4 148.5(3) . . . . ?
Li1 O4 C5 O3 28.85(18) 3_476 . . . ?
Li1 O4 C5 C4 -152.29(11) 3_476 . . . ?
C3 C4 C5 O3 1.10(15) . . . . ?
C3 C4 C5 O4 -177.85(10) . . . . ?
C5 O3 Li1 O4 10.7(4) . . . 3_476 ?
C5 O3 Li1 O2 128.7(3) . . . 2 ?
C5 O3 Li1 O01 -110.6(3) . . . . ?
