Eu(III) Complex with DO3A-amino-phosphonate Ligand as a Concentration-Independent pH-Responsive Contrast Agent for Magnetic Resonance Spectroscopy (MRS).
Krchová, Tereza; Herynek, Vít; Gálisová, Andrea; Blahut, Jan; Hermann, Petr; Kotek, Jan; Inorganic chemistry 56 (2017) 2078–2091; doi:10.1021/acs.inorgchem.6b02749

data_4345187
_publ_section_title
;
 Eu(III) Complex with DO3A-amino-phosphonate Ligand as a
 Concentration-Independent pH-Responsive Contrast Agent for Magnetic
 Resonance Spectroscopy (MRS).
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2078
_journal_page_last               2091
_journal_paper_doi               10.1021/acs.inorgchem.6b02749
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C17 H43.5 N5 O13.75 P'
_chemical_formula_weight         569.04
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.3110(10)
_cell_angle_beta                 80.1060(10)
_cell_angle_gamma                81.4670(10)
_cell_formula_units_Z            4
_cell_length_a                   11.0215(3)
_cell_length_b                   12.3502(3)
_cell_length_c                   19.0688(6)
_cell_measurement_temperature    150(2)
_cell_volume                     2521.46(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34679
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.9736
_exptl_absorpt_correction_T_min  0.8749
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1222
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         11576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0814P)^2^+1.2761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                8615
_reflns_number_total             11576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02749_si_002.cif
_cod_data_source_block           do3anp-cor
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity' tag as specified in the
replacement file
'/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4345187.cif.
;
_cod_original_formula_sum        'C17 H43.50 N5 O13.75 P'
_cod_database_code               4345187