1 : 1 vs. 2 : 1 coordination of pentadentate hydrazone-type ligands to lanthanide(iii) ions. Formation of cationic as well as dicationic complexes
Albrecht, Markus; Yulia, Yeni; Exarchos, Anna; Nachev, Philipp; Fröhlich, Roland; Dalton Transactions  (2009) 7421–7427; doi:10.1039/b905049c

data_7002138
_publ_section_title
;
 1 : 1 vs. 2 : 1 coordination of pentadentate hydrazone-type ligands to
 lanthanide(iii) ions. Formation of cationic as well as dicationic
 complexes
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              7421
_journal_page_last               7427
_journal_paper_doi               10.1039/b905049c
_journal_year                    2009
_chemical_formula_sum            'C33 H43 Br2 N12 Nd O15'
_chemical_formula_weight         1151.85
_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-97
_cell_angle_alpha                71.511(1)
_cell_angle_beta                 77.927(1)
_cell_angle_gamma                73.488(1)
_cell_formula_units_Z            2
_cell_length_a                   10.6899(2)
_cell_length_b                   13.8131(2)
_cell_length_c                   16.1157(3)
_cell_measurement_reflns_used    3104
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     2145.14(7)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20205
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    3.154
_exptl_absorpt_correction_T_max  0.7433
_exptl_absorpt_correction_T_min  0.4513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1150
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.129
_refine_diff_density_min         -1.658
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         10361
_refine_ls_number_restraints     232
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0755P)^2^+7.7175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                8947
_reflns_number_total             10361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905049c.txt
_cod_data_source_block           fro4555
_cod_original_cell_volume        2145.14(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002138