1,2-hydroxypyridonates as contrast agents for magnetic resonance imaging: TREN-1,2-HOPO.
Jocher, Christoph J.; Moore, Evan G.; Xu, Jide; Avedano, Stefano; Botta, Mauro; Aime, Silvio; Raymond, Kenneth N.; Inorganic chemistry 46 (2007) 9182–9191; doi:10.1021/ic700985j

data_4338950
_publ_section_title
;
 1,2-hydroxypyridonates as contrast agents for magnetic resonance imaging:
 TREN-1,2-HOPO.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9182
_journal_page_last               9191
_journal_paper_doi               10.1021/ic700985j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'EuC27H31N8O10 0.5(C4H10O) 0.5(C3H7NO)'
_chemical_formula_sum            'C30.5 H39.5 Eu N8.5 O11'
_chemical_formula_weight         853.17
_chemical_name_common            EuTR12HOPO
_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                 102.190(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.412(5)
_cell_length_b                   10.972(3)
_cell_length_c                   25.150(8)
_cell_measurement_temperature    149(2)
_cell_volume                     4157(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      149(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0713
_diffrn_reflns_av_sigmaI/netI    0.0997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22894
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_T_max  0.9118
_exptl_absorpt_correction_T_min  0.7444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03'
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.515
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8239
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0626P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                5316
_reflns_number_total             8239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700985j-file001.cif
_cod_data_source_block           eutr1hm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C30.50 H39.50 Eu N8.50 O11'
_cod_database_code               4338950