Synthesis, Relaxometric and Photophysical Properties of a New pH-Responsive MRI Contrast Agent: The Effect of Other Ligating Groups on Dissociation of a p-Nitrophenolic Pendant Arm
Mark Woods; Garry E. Kiefer; Simon Bott; Aminta Castillo-Muzquiz; Carrie Eshelbrenner; Lydie Michaudet; Kenneth McMillan; Siva D. K. Mudigunda; Doug Ogrin; Gyula Tircsó; Shanrong Zhang; Piyu Zhao; A. Dean Sherry; Journal of the American Chemical Society 126 (2004) 9248–9256; doi:10.1021/ja048299z

data_4112803
_publ_section_title
;
 Synthesis, Relaxometric and Photophysical Properties of a New
 pH-Responsive MRI Contrast Agent: The Effect of Other Ligating Groups on
 Dissociation of a p-Nitrophenolic Pendant Arm
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9248
_journal_page_last               9256
_journal_paper_doi               10.1021/ja048299z
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C23 H35 Eu F6 N8 O13 S2'
_chemical_formula_weight         961.67
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                92.36(3)
_cell_angle_beta                 105.63(3)
_cell_angle_gamma                101.76(3)
_cell_formula_units_Z            2
_cell_length_a                   11.042(2)
_cell_length_b                   11.956(2)
_cell_length_c                   13.723(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1699.2(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0981
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7598
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    2.076
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_F_000             964
_refine_diff_density_max         1.641
_refine_diff_density_min         -1.944
_refine_diff_density_rms         0.322
_refine_ls_extinction_coef       0.0017(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.014
_refine_ls_goodness_of_fit_obs   1.027
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         4843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_restrained_S_obs      1.027
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_obs          0.0822
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2025P)^2^+1.6319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2168
_refine_ls_wR_factor_obs         0.2141
_reflns_number_observed          4656
_reflns_number_total             4844
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja048299zsi20040324_060729.cif
_cod_data_source_block           sgb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2025P)^2^+1.6319P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2025P)^2^+1.6319P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1699.2(6)
_cod_database_code               4112803