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/
Facchetti, Antonio; Abbotto, Alessandro; Beverina, Luca; Bradamante, Silvia; Mariani, Palma; Stern, Charlotte L.; Marks, Tobin J.; Vacca, Alberto; Pagani, Giorgio A.; Chemical Communications  (2004) 1770–1771; doi:10.1039/b401919a

data_7110272
_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/[\s^2^(Fo^2^)+(0.0575P)^2^+2.6307P] where P==(Fo^2^+2Fc^2^)/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