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#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/62/1516284.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_1516284
loop_
_publ_author_name
'Mroué, Kamal H'
'Power, William P.'
_publ_section_title
;
 High-field solid-state (67)Zn NMR spectroscopy of several zinc-amino acid
 complexes.
;
_journal_issue                   1
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              324
_journal_page_last               335
_journal_paper_doi               10.1021/jp908325n
_journal_volume                  114
_journal_year                    2010
_chemical_formula_sum            'C4 H10 N2 O5 Zn'
_chemical_formula_weight         231.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                106.112(7)
_cell_angle_beta                 105.815(7)
_cell_angle_gamma                106.854(5)
_cell_formula_units_Z            4
_cell_length_a                   9.090(3)
_cell_length_b                   9.537(3)
_cell_length_c                   10.420(5)
_cell_measurement_temperature    200(2)
_cell_volume                     766.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6515
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    3.188
_exptl_absorpt_correction_T_max  0.9390
_exptl_absorpt_correction_T_min  0.2879
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'APEX II'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.823
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.410
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.410
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0350
_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/[σ²(Fo²)+(0.0159P)²+1.4930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                3370
_reflns_number_total             3628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Znglycinate_monohydrate.cif
_cod_data_source_block           zngly2_0ma
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1516284
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Zn1 Zn 0.99756(4) 0.93473(5) 0.75358(4) 0.01743(11) Uani 1 1 d .
Zn2 Zn 0.51015(5) 0.55845(5) 0.27859(4) 0.01896(11) Uani 1 1 d .
O1 O 1.1862(3) 1.0795(3) 0.9608(3) 0.0231(5) Uani 1 1 d .
O2 O 1.4617(3) 1.1933(4) 1.0721(3) 0.0316(6) Uani 1 1 d .
O3 O 0.8084(3) 0.8378(3) 0.5373(2) 0.0192(5) Uani 1 1 d .
O4 O 0.5340(3) 0.7567(3) 0.4329(3) 0.0239(5) Uani 1 1 d .
O5 O 0.6948(3) 0.6356(3) 0.2023(3) 0.0207(5) Uani 1 1 d .
O6 O 0.9623(3) 0.6839(4) 0.2508(3) 0.0303(6) Uani 1 1 d .
O7 O 0.3099(3) 0.3961(3) 0.3110(3) 0.0218(5) Uani 1 1 d .
O8 O 0.0334(3) 0.2667(3) 0.2139(3) 0.0223(5) Uani 1 1 d .
N1 N 1.1916(3) 0.9981(3) 0.6930(3) 0.0175(5) Uani 1 1 d .
H1A H 1.1829 0.9124 0.6192 0.021 Uiso 1 1 calc R
H1B H 1.1901 1.0777 0.6596 0.021 Uiso 1 1 calc R
N2 N 0.8340(4) 1.0284(4) 0.7922(3) 0.0235(6) Uani 1 1 d .
H2A H 0.8263 1.0264 0.8779 0.028 Uiso 1 1 calc R
H2B H 0.8732 1.1329 0.8022 0.028 Uiso 1 1 calc R
N3 N 0.6640(4) 0.4629(4) 0.3658(4) 0.0267(7) Uani 1 1 d .
H3A H 0.6748 0.4819 0.4601 0.032 Uiso 1 1 calc R
H3B H 0.6184 0.3546 0.3151 0.032 Uiso 1 1 calc R
N4 N 0.3129(3) 0.5065(3) 0.0981(3) 0.0174(5) Uani 1 1 d .
H4A H 0.3192 0.5981 0.0827 0.021 Uiso 1 1 calc R
H4B H 0.3182 0.4374 0.0195 0.021 Uiso 1 1 calc R
C1 C 1.3489(4) 1.0540(4) 0.8170(4) 0.0197(6) Uani 1 1 d .
H1B H 1.4351 1.1405 0.8109 0.024 Uiso 1 1 calc R
H1C H 1.3863 0.9657 0.8122 0.024 Uiso 1 1 calc R
C2 C 1.3310(4) 1.1149(4) 0.9619(4) 0.0200(6) Uani 1 1 d .
C3 C 0.6678(4) 0.9424(4) 0.6760(4) 0.0196(6) Uani 1 1 d .
H3B H 0.6220 1.0197 0.6554 0.024 Uiso 1 1 calc R
H3C H 0.5929 0.8751 0.7083 0.024 Uiso 1 1 calc R
C4 C 0.6729(4) 0.8391(4) 0.5394(3) 0.0155(6) Uani 1 1 d .
C5 C 0.8290(4) 0.5310(4) 0.3617(4) 0.0203(7) Uani 1 1 d .
H5A H 0.8650 0.4443 0.3263 0.024 Uiso 1 1 calc R
H5B H 0.9102 0.6023 0.4610 0.024 Uiso 1 1 calc R
C6 C 0.8291(4) 0.6239(4) 0.2648(3) 0.0179(6) Uani 1 1 d .
C7 C 0.1534(4) 0.4349(4) 0.1093(4) 0.0187(6) Uani 1 1 d .
H7A H 0.0723 0.3529 0.0137 0.022 Uiso 1 1 calc R
H7B H 0.1098 0.5177 0.1368 0.022 Uiso 1 1 calc R
C8 C 0.1700(4) 0.3601(4) 0.2198(4) 0.0167(6) Uani 1 1 d .
O9 O 1.7553(4) 1.2388(4) 1.5195(3) 0.0354(7) Uani 1 1 d .
H9A H 1.665(5) 1.243(5) 1.539(4) 0.015 Uiso 1 1 d .
H9B H 1.819(5) 1.248(5) 1.577(5) 0.015 Uiso 1 1 d .
O10 O 0.7395(3) 0.2515(4) 0.0095(3) 0.0298(6) Uani 1 1 d .
H10A H 0.798(6) 0.252(5) 0.057(5) 0.015 Uiso 1 1 d .
H10B H 0.658(5) 0.223(5) 0.053(4) 0.015 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'
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'
Zn Zn 0.2839 1.4301 '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
O8 Zn1 N2 113.71(12) 2_666 .
O8 Zn1 N1 111.01(11) 2_666 .
N2 Zn1 N1 135.26(13) . .
O8 Zn1 O1 94.17(11) 2_666 .
N2 Zn1 O1 94.03(11) . .
N1 Zn1 O1 81.55(11) . .
O8 Zn1 O3 98.86(10) 2_666 .
N2 Zn1 O3 79.33(11) . .
N1 Zn1 O3 95.13(10) . .
O1 Zn1 O3 166.88(10) . .
O4 Zn2 N3 110.03(13) . .
O4 Zn2 N4 107.44(11) . .
N3 Zn2 N4 141.51(13) . .
O4 Zn2 O5 105.00(10) . .
N3 Zn2 O5 81.81(11) . .
N4 Zn2 O5 96.91(11) . .
O4 Zn2 O7 95.06(10) . .
N3 Zn2 O7 88.51(11) . .
N4 Zn2 O7 79.67(10) . .
O5 Zn2 O7 159.70(10) . .
C2 O1 Zn1 113.7(2) . .
C4 O3 Zn1 111.8(2) . .
C4 O4 Zn2 119.0(2) . .
C6 O5 Zn2 113.5(2) . .
C8 O7 Zn2 112.5(2) . .
C8 O8 Zn1 124.4(2) . 2_666
C1 N1 Zn1 109.8(2) . .
C1 N1 H1A 109.7 . .
Zn1 N1 H1A 109.7 . .
C1 N1 H1B 109.7 . .
Zn1 N1 H1B 109.7 . .
H1A N1 H1B 108.2 . .
C3 N2 Zn1 112.5(2) . .
C3 N2 H2A 109.1 . .
Zn1 N2 H2A 109.1 . .
C3 N2 H2B 109.1 . .
Zn1 N2 H2B 109.1 . .
H2A N2 H2B 107.8 . .
C5 N3 Zn2 111.0(2) . .
C5 N3 H3A 109.4 . .
Zn2 N3 H3A 109.4 . .
C5 N3 H3B 109.4 . .
Zn2 N3 H3B 109.4 . .
H3A N3 H3B 108.0 . .
C7 N4 Zn2 112.3(2) . .
C7 N4 H4A 109.1 . .
Zn2 N4 H4A 109.1 . .
C7 N4 H4B 109.1 . .
Zn2 N4 H4B 109.1 . .
H4A N4 H4B 107.9 . .
N1 C1 C2 112.1(3) . .
N1 C1 H1B 109.2 . .
C2 C1 H1B 109.2 . .
N1 C1 H1C 109.2 . .
C2 C1 H1C 109.2 . .
H1B C1 H1C 107.9 . .
O2 C2 O1 125.2(3) . .
O2 C2 C1 117.2(3) . .
O1 C2 C1 117.6(3) . .
N2 C3 C4 111.5(3) . .
N2 C3 H3B 109.3 . .
C4 C3 H3B 109.3 . .
N2 C3 H3C 109.3 . .
C4 C3 H3C 109.3 . .
H3B C3 H3C 108.0 . .
O3 C4 O4 124.2(3) . .
O3 C4 C3 119.4(3) . .
O4 C4 C3 116.4(3) . .
N3 C5 C6 112.1(3) . .
N3 C5 H5A 109.2 . .
C6 C5 H5A 109.2 . .
N3 C5 H5B 109.2 . .
C6 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
O6 C6 O5 123.9(3) . .
O6 C6 C5 117.5(3) . .
O5 C6 C5 118.6(3) . .
N4 C7 C8 111.9(3) . .
N4 C7 H7A 109.2 . .
C8 C7 H7A 109.2 . .
N4 C7 H7B 109.2 . .
C8 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
O7 C8 O8 124.9(3) . .
O7 C8 C7 119.7(3) . .
O8 C8 C7 115.4(3) . .
H9A O9 H9B 113(5) . .
H10A O10 H10B 95(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O8 1.996(3) 2_666
Zn1 N2 2.017(3) .
Zn1 N1 2.019(3) .
Zn1 O1 2.113(3) .
Zn1 O3 2.168(2) .
Zn2 O4 2.023(3) .
Zn2 N3 2.029(3) .
Zn2 N4 2.032(3) .
Zn2 O5 2.080(2) .
Zn2 O7 2.195(2) .
O1 C2 1.256(4) .
O2 C2 1.247(4) .
O3 C4 1.241(4) .
O4 C4 1.273(4) .
O5 C6 1.270(4) .
O6 C6 1.247(4) .
O7 C8 1.243(4) .
O8 C8 1.275(4) .
O8 Zn1 1.996(2) 2_666
N1 C1 1.472(4) .
N1 H1A 0.9200 .
N1 H1B 0.9200 .
N2 C3 1.468(4) .
N2 H2A 0.9200 .
N2 H2B 0.9200 .
N3 C5 1.469(4) .
N3 H3A 0.9200 .
N3 H3B 0.9200 .
N4 C7 1.465(4) .
N4 H4A 0.9200 .
N4 H4B 0.9200 .
C1 C2 1.532(5) .
C1 H1B 0.9900 .
C1 H1C 0.9900 .
C3 C4 1.511(4) .
C3 H3B 0.9900 .
C3 H3C 0.9900 .
C5 C6 1.517(5) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C7 C8 1.510(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
O9 H9A 0.90(4) .
O9 H9B 0.68(4) .
O10 H10A 0.62(4) .
O10 H10B 0.98(4) .
