A series of lanthanide(iii) complexes constructed from Schiff base and β-diketonate ligands
Sun, Ou; Gao, Ting; Sun, Jingwen; Li, Guangming; Li, Hongfeng; Xu, Hui; Wang, Cheng; Yan, Pengfei; CrystEngComm 16 (2014) 10460–; doi:10.1039/C4CE01556H

data_7218232
_publ_section_title
;
 A series of lanthanide(iii) complexes constructed from Schiff base and
 \b-diketonate ligands
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              10460
_journal_paper_doi               10.1039/C4CE01556H
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C96 H58 F60 Gd4 N12 O24'
_chemical_formula_weight         3532.54
_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                67.657(2)
_cell_angle_beta                 83.186(2)
_cell_angle_gamma                63.229(2)
_cell_formula_units_Z            2
_cell_length_a                   17.7010(5)
_cell_length_b                   19.2428(4)
_cell_length_c                   23.1401(7)
_cell_measurement_temperature    293(2)
_cell_volume                     6495.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51737
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    2.169
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3412
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.588
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1747
_refine_ls_number_reflns         22799
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      4.350
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0829P)^2^+10.5571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                16511
_reflns_number_total             22799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01556h2.cif
_cod_data_source_block           s
_cod_depositor_comments
'Adding full bibliography for 7218229--7218234.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7218232