Thermodynamic study of lanthanide(III) complexes with bifunctional monophosphinic acid analogues of H4dota and comparative kinetic study of yttrium(III) complexes.
Försterová, Michaela; Svobodová, Ivona; Lubal, Premysl; Táborský, Petr; Kotek, Jan; Hermann, Petr; Lukes, Ivan; Dalton transactions (Cambridge, England : 2003)  (2007) 535–549; doi:10.1039/b613404a

data_7004903
_publ_section_title
;
 Thermodynamic study of lanthanide(III) complexes with bifunctional
 monophosphinic acid analogues of H4dota and comparative kinetic study
 of yttrium(III) complexes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              535
_journal_page_last               549
_journal_paper_doi               10.1039/b613404a
_journal_year                    2007
_chemical_formula_moiety
;
C36 H66 N8 Na O20 P2, Cl, (H2 O)10.5'
;
_chemical_formula_sum            'C36 H87 Cl N8 Na O30.5 P2'
_chemical_formula_weight         1240.52
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.1631(19)
_cell_angle_beta                 91.9137(13)
_cell_angle_gamma                108.6265(18)
_cell_formula_units_Z            2
_cell_length_a                   11.9291(4)
_cell_length_b                   16.0112(4)
_cell_length_c                   17.2340(6)
_cell_measurement_reflns_used    8466
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.99
_cell_measurement_theta_min      1.00
_cell_volume                     3093.22(17)
_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(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16506
_diffrn_reflns_theta_full        23.03
_diffrn_reflns_theta_max         23.03
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1322
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
?
;
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         8608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0890P)^2^+1.6393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                6437
_reflns_number_total             8608
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b613404a.txt
_cod_data_source_block           tyc-sqeeze
_cod_original_formula_sum        'C36 H87 Cl N8 Na O30.50 P2'
_cod_database_code               7004903