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_7110274
_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 H25 Gd N15 O6.5'
_chemical_formula_weight         712.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.819(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0273(9)
_cell_length_b                   17.714(3)
_cell_length_c                   16.7480(19)
_cell_measurement_temperature    153(2)
_cell_volume                     2638.9(6)
_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      153(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24502
_diffrn_reflns_theta_full        28.95
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_T_max  0.8539
_exptl_absorpt_correction_T_min  0.6567
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.064
_refine_diff_density_max         2.368
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         6489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0414P)^2^+0.8672P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                5496
_reflns_number_total             6489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b401919asup1.cif
_cod_data_source_block           s09n1m_Gd-1
_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_cell_volume        2639.0(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C18 H25 Gd N15 O6.50'
_cod_database_code               7110274