#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:03:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178931 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/60/4116083.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_4116083
loop_
_publ_author_name
'Natalia V. Kaminskaia'
'Bernhard Spingler'
'Stephen J. Lippard'
_publ_section_title
;
 Hydrolysis of β-Lactam Antibiotics Catalyzed by Dinuclear Zinc(II)
 Complexes: Functional Mimics of Metallo-β-lactamases
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6411
_journal_page_last               6422
_journal_paper_doi               10.1021/ja993704l
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C19 H36 N6 O8 Zn2'
_chemical_formula_weight         607.28
_chemical_name_common            Zn2L1(OH)(NO3)2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.000(5)
_cell_angle_beta                 111.462(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   14.017(5)
_cell_length_b                   11.416(5)
_cell_length_c                   16.931(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2521.4(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7739
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.957
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.847271
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.00016(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2930
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.141
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0435P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                2131
_reflns_number_total             2930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja993704l_2.cif
_cod_data_source_block           '[Zn2L1(OH)(NO3)2]'
_cod_database_code               4116083
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Zn1 Zn 0.91175(2) 0.39908(3) 0.661302(18) 0.01944(11) Uani 1 1 d .
O5 O 1.0000 0.5174(2) 0.7500 0.0209(6) Uani 1 2 d S
O1 O 1.0000 0.2948(3) 0.7500 0.0304(6) Uani 1 2 d SD
N1 N 0.76830(16) 0.3933(2) 0.67947(14) 0.0234(5) Uani 1 1 d .
N2 N 0.84299(17) 0.54087(19) 0.57761(13) 0.0219(5) Uani 1 1 d .
O4 O 1.00659(15) 0.35227(18) 0.58061(12) 0.0342(5) Uani 1 1 d .
O3 O 0.87834(15) 0.24078(19) 0.56925(13) 0.0360(5) Uani 1 1 d .
N3 N 0.96183(17) 0.2548(2) 0.55874(15) 0.0284(5) Uani 1 1 d .
O2 O 0.99862(17) 0.1779(2) 0.52816(15) 0.0457(6) Uani 1 1 d .
C7 C 0.95834(19) 0.6971(2) 0.67324(16) 0.0203(5) Uani 1 1 d .
C3 C 0.6983(2) 0.4719(3) 0.61478(17) 0.0266(6) Uani 1 1 d .
H3A H 0.6433 0.4971 0.6328 0.032 Uiso 1 1 calc R
H3B H 0.6680 0.4300 0.5616 0.032 Uiso 1 1 calc R
C9 C 1.0000 0.8824(3) 0.7500 0.0251(9) Uani 1 2 d S
C6 C 0.9199(2) 0.6358(2) 0.58850(16) 0.0241(6) Uani 1 1 d .
H6A H 0.8898 0.6941 0.5448 0.029 Uiso 1 1 calc R
H6B H 0.9783 0.6025 0.5788 0.029 Uiso 1 1 calc R
C4 C 0.7561(2) 0.5784(2) 0.60180(18) 0.0266(6) Uani 1 1 d .
H4A H 0.7101 0.6278 0.5575 0.032 Uiso 1 1 calc R
H4B H 0.7817 0.6239 0.6538 0.032 Uiso 1 1 calc R
C11 C 1.0000 0.6349(3) 0.7500 0.0187(8) Uani 1 2 d S
C8 C 0.9590(2) 0.8201(2) 0.67552(18) 0.0243(6) Uani 1 1 d .
H8A H 0.9307 0.8611 0.6248 0.029 Uiso 1 1 calc R
C1 C 0.7267(2) 0.2723(3) 0.6686(2) 0.0385(8) Uani 1 1 d .
H1B H 0.6628 0.2718 0.6774 0.058 Uiso 1 1 calc R
H1C H 0.7746 0.2215 0.7093 0.058 Uiso 1 1 calc R
H1D H 0.7159 0.2453 0.6123 0.058 Uiso 1 1 calc R
C2 C 0.7841(2) 0.4346(3) 0.76557(18) 0.0354(8) Uani 1 1 d .
H2A H 0.7203 0.4317 0.7744 0.053 Uiso 1 1 calc R
H2B H 0.8090 0.5137 0.7721 0.053 Uiso 1 1 calc R
H2C H 0.8334 0.3853 0.8064 0.053 Uiso 1 1 calc R
C5 C 0.8053(2) 0.5055(3) 0.48679(17) 0.0330(7) Uani 1 1 d .
H5A H 0.7719 0.5709 0.4520 0.049 Uiso 1 1 calc R
H5B H 0.7576 0.4420 0.4777 0.049 Uiso 1 1 calc R
H5C H 0.8622 0.4809 0.4721 0.049 Uiso 1 1 calc R
C10 C 1.0000 1.0143(4) 0.7500 0.0367(10) Uani 1 2 d S
H10A H 1.0460 1.0423 0.8039 0.055 Uiso 0.50 1 calc PR
H10B H 0.9320 1.0423 0.7401 0.055 Uiso 0.50 1 calc PR
H10C H 1.0220 1.0423 0.7059 0.055 Uiso 0.50 1 calc PR
H1 H 1.0000 0.2183(18) 0.7500 0.19(4) Uiso 1 2 d SD
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
O1 Zn1 O5 78.32(9) . .
O1 Zn1 N2 166.90(9) . .
O5 Zn1 N2 89.52(8) . .
O1 Zn1 N1 103.50(7) . .
O5 Zn1 N1 105.08(6) . .
N2 Zn1 N1 84.22(9) . .
O1 Zn1 O4 88.51(6) . .
O5 Zn1 O4 105.23(6) . .
N2 Zn1 O4 90.03(8) . .
N1 Zn1 O4 149.07(8) . .
O1 Zn1 O3 87.55(9) . .
O5 Zn1 O3 156.88(6) . .
N2 Zn1 O3 102.33(8) . .
N1 Zn1 O3 95.91(8) . .
O4 Zn1 O3 55.67(7) . .
O1 Zn1 Zn1 37.39(7) . 2_756
O5 Zn1 Zn1 40.93(5) . 2_756
N2 Zn1 Zn1 130.27(6) . 2_756
N1 Zn1 Zn1 108.51(6) . 2_756
O4 Zn1 Zn1 98.37(6) . 2_756
O3 Zn1 Zn1 122.80(5) . 2_756
C11 O5 Zn1 130.93(5) . 2_756
C11 O5 Zn1 130.93(5) . .
Zn1 O5 Zn1 98.15(11) 2_756 .
Zn1 O1 Zn1 105.22(14) 2_756 .
C2 N1 C3 111.0(2) . .
C2 N1 C1 109.3(2) . .
C3 N1 C1 110.5(2) . .
C2 N1 Zn1 108.88(16) . .
C3 N1 Zn1 106.18(16) . .
C1 N1 Zn1 110.97(17) . .
C4 N2 C5 110.3(2) . .
C4 N2 C6 112.6(2) . .
C5 N2 C6 107.0(2) . .
C4 N2 Zn1 104.65(15) . .
C5 N2 Zn1 112.58(18) . .
C6 N2 Zn1 109.78(16) . .
N3 O4 Zn1 92.63(15) . .
N3 O3 Zn1 91.50(15) . .
O2 N3 O3 121.8(3) . .
O2 N3 O4 120.9(2) . .
O3 N3 O4 117.3(2) . .
C8 C7 C11 118.9(3) . .
C8 C7 C6 119.1(2) . .
C11 C7 C6 121.9(2) . .
N1 C3 C4 110.4(2) . .
C8 C9 C8 117.8(4) 2_756 .
C8 C9 C10 121.08(18) 2_756 .
C8 C9 C10 121.08(18) . .
N2 C6 C7 116.5(2) . .
N2 C4 C3 110.1(2) . .
O5 C11 C7 120.32(17) . 2_756
O5 C11 C7 120.32(17) . .
C7 C11 C7 119.4(3) 2_756 .
C9 C8 C7 122.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9604(19) .
Zn1 O5 2.0616(17) .
Zn1 N2 2.135(2) .
Zn1 N1 2.143(2) .
Zn1 O4 2.291(2) .
Zn1 O3 2.320(2) .
Zn1 Zn1 3.1152(9) 2_756
O5 C11 1.341(4) .
O5 Zn1 2.0615(17) 2_756
O1 Zn1 1.9603(19) 2_756
N1 C2 1.470(4) .
N1 C3 1.478(3) .
N1 C1 1.484(4) .
N2 C4 1.483(3) .
N2 C5 1.487(3) .
N2 C6 1.491(3) .
O4 N3 1.264(3) .
O3 N3 1.257(3) .
N3 O2 1.225(3) .
C7 C8 1.406(4) .
C7 C11 1.407(3) .
C7 C6 1.508(4) .
C3 C4 1.522(4) .
C9 C8 1.377(3) 2_756
C9 C8 1.377(3) .
C9 C10 1.505(5) .
C11 C7 1.407(3) 2_756
