#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:50:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180216 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/02/7110272.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_7110272
loop_
_publ_author_name
'Facchetti, Antonio'
'Abbotto, Alessandro'
'Beverina, Luca'
'Bradamante, Silvia'
'Mariani, Palma'
'Stern, Charlotte L.'
'Marks, Tobin J.'
'Vacca, Alberto'
'Pagani, Giorgio A.'
_publ_section_title
;
 Novel coordinating motifs for lanthanide(iii) ions based on
 5-(2-pyridyl)tetrazole and 5-(2-pyridyl-1-oxide)tetrazole. Potential new
 contrast agentsElectronic supplementary information (ESI) available:
 chelate analytical data, crystal structure of Zn(2?)2, potentiometric
 titrations, and relaxivity plots. See
 http://www.rsc.org/suppdata/cc/b4/b401919a/
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1770
_journal_page_last               1771
_journal_paper_doi               10.1039/b401919a
_journal_year                    2004
_chemical_formula_sum            'C18 H22 N10 O6 Zn'
_chemical_formula_weight         539.82
_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                90.00
_cell_angle_beta                 100.65(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.01(2)
_cell_length_b                   8.561(4)
_cell_length_c                   7.546(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1968.8(18)
_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 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8819
_diffrn_reflns_theta_full        28.87
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_T_max  0.9549
_exptl_absorpt_correction_T_min  0.7387
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0469
_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)+(0.0575P)²+2.6307P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                1808
_reflns_number_total             2401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b401919asup1.cif
_cod_data_source_block           s71m--Zn2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7110272
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 0.0000 0.22400(6) 0.2500 0.01678(17) Uani 1 2 d S
O1 O 0.04633(7) 0.0477(3) 0.3222(3) 0.0220(5) Uani 1 1 d .
O2 O 0.00979(8) 0.2146(3) -0.0257(3) 0.0238(5) Uani 1 1 d .
H02A H 0.0187(13) 0.297(4) -0.059(5) 0.029 Uiso 1 1 d .
H02B H 0.0211(12) 0.141(5) -0.059(5) 0.029 Uiso 1 1 d .
N1 N 0.08516(8) 0.0440(3) 0.2697(3) 0.0178(6) Uani 1 1 d .
N2 N 0.12182(9) 0.4435(3) 0.3702(4) 0.0244(6) Uani 1 1 d .
N3 N 0.09651(9) 0.5618(3) 0.4040(4) 0.0258(6) Uani 1 1 d .
N4 N 0.05493(9) 0.5193(3) 0.3710(4) 0.0224(6) Uani 1 1 d .
N5 N 0.05266(8) 0.3704(3) 0.3174(3) 0.0183(6) Uani 1 1 d .
C1 C 0.10025(11) -0.0964(4) 0.2301(4) 0.0245(7) Uani 1 1 d .
H1 H 0.0827 -0.1844 0.2316 0.029 Uiso 1 1 calc R
C2 C 0.14105(11) -0.1116(4) 0.1876(4) 0.0281(8) Uani 1 1 d .
H2 H 0.1518 -0.2101 0.1670 0.034 Uiso 1 1 calc R
C3 C 0.16632(11) 0.0192(4) 0.1754(5) 0.0292(8) Uani 1 1 d .
H3 H 0.1938 0.0105 0.1435 0.035 Uiso 1 1 calc R
C4 C 0.14988(11) 0.1634(4) 0.2115(4) 0.0236(7) Uani 1 1 d .
H4 H 0.1662 0.2530 0.2012 0.028 Uiso 1 1 calc R
C5 C 0.10907(10) 0.1758(4) 0.2634(4) 0.0190(6) Uani 1 1 d .
C6 C 0.09398(10) 0.3269(4) 0.3163(4) 0.0179(6) Uani 1 1 d .
O3 O 0.21077(16) 0.5210(6) 0.3893(7) 0.0351(9) Uani 0.500(4) 1 d P
O4 O 0.21086(16) 0.4702(6) 0.5315(7) 0.0351(9) Uani 0.500(4) 1 d P
O5 O 0.2360(2) 0.7507(7) 0.0754(9) 0.0535(16) Uani 0.50 1 d P
O6 O 0.2489(3) 0.7335(9) 0.4360(10) 0.066(2) Uani 0.50 1 d P
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
N5 Zn1 N5 104.50(15) . 2
N5 Zn1 O1 170.94(9) . 2
N5 Zn1 O1 84.18(10) 2 2
N5 Zn1 O1 84.18(10) . .
N5 Zn1 O1 170.94(9) 2 .
O1 Zn1 O1 87.29(13) 2 .
N5 Zn1 O2 90.83(10) . .
N5 Zn1 O2 91.79(11) 2 .
O1 Zn1 O2 86.21(10) 2 .
O1 Zn1 O2 90.69(10) . .
N5 Zn1 O2 91.79(11) . 2
N5 Zn1 O2 90.83(10) 2 2
O1 Zn1 O2 90.69(10) 2 2
O1 Zn1 O2 86.21(10) . 2
O2 Zn1 O2 175.72(14) . 2
N1 O1 Zn1 123.70(17) . .
Zn1 O2 H02A 113(3) . .
Zn1 O2 H02B 119(3) . .
H02A O2 H02B 114(4) . .
O1 N1 C1 117.2(3) . .
O1 N1 C5 121.3(2) . .
C1 N1 C5 121.4(3) . .
C6 N2 N3 104.8(3) . .
N4 N3 N2 110.1(3) . .
N3 N4 N5 108.4(3) . .
N4 N5 C6 105.7(3) . .
N4 N5 Zn1 130.9(2) . .
C6 N5 Zn1 123.4(2) . .
N1 C1 C2 120.8(3) . .
N1 C1 H1 119.6 . .
C2 C1 H1 119.6 . .
C1 C2 C3 120.0(3) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C2 C3 C4 118.5(3) . .
C2 C3 H3 120.8 . .
C4 C3 H3 120.8 . .
C3 C4 C5 120.7(3) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
N1 C5 C4 118.4(3) . .
N1 C5 C6 121.6(3) . .
C4 C5 C6 119.9(3) . .
N2 C6 N5 110.9(3) . .
N2 C6 C5 121.7(3) . .
N5 C6 C5 127.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N5 2.046(3) .
Zn1 N5 2.046(3) 2
Zn1 O1 2.086(2) 2
Zn1 O1 2.086(2) .
Zn1 O2 2.159(2) .
Zn1 O2 2.159(2) 2
O1 N1 1.336(3) .
O2 H02A 0.82(4) .
O2 H02B 0.79(4) .
N1 C1 1.343(4) .
N1 C5 1.356(4) .
N2 C6 1.333(4) .
N2 N3 1.335(4) .
N3 N4 1.319(4) .
N4 N5 1.335(4) .
N5 C6 1.336(4) .
C1 C2 1.367(5) .
C1 H1 0.9300 .
C2 C3 1.379(5) .
C2 H2 0.9300 .
C3 C4 1.382(5) .
C3 H3 0.9300 .
C4 C5 1.396(4) .
C4 H4 0.9300 .
C5 C6 1.456(4) .
O3 O4 1.158(7) .
O5 O5 1.554(14) 7_565
O6 O6 0.997(13) 7_566
