Gd(iii) complex of a monophosphinate-bis(phosphonate) DOTA analogue with a high relaxivity; Lanthanide(iii) complexes for imaging and radiotherapy of calcified tissues
Vitha, Tomáš; Kubíček, Vojtěch; Kotek, Jan; Hermann, Petr; Vander Elst, Luce; Muller, Robert N.; Lukeš, Ivan; Peters, Joop A.; Dalton Transactions  (2009) 3204–3214; doi:10.1039/b820705d

data_7001127
_publ_section_title
;
 Gd(iii) complex of a monophosphinate-bis(phosphonate) DOTA analogue
 with a high relaxivity; Lanthanide(iii) complexes for imaging and
 radiotherapy of calcified tissues
;
_journal_issue                   17
_journal_name_full               'Dalton Transactions'
_journal_page_first              3204
_journal_page_last               3214
_journal_paper_doi               10.1039/b820705d
_journal_year                    2009
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         'C17 H35 N4 O14 P3, 2.25(H2 O)'
_chemical_formula_sum            'C17 H39.5 N4 O16.25 P3'
_chemical_formula_weight         652.94
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.0428(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.78940(10)
_cell_length_b                   24.6443(3)
_cell_length_c                   12.78370(10)
_cell_measurement_reflns_used    6414
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2758.34(5)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_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  0.0141
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12357
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1378
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0413P)^2^+1.8800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                5560
_reflns_number_total             6277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820705d.txt
_cod_data_source_block           bpped
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C17 H39.50 N4 O16.25 P3'
_cod_database_code               7001127