Near-IR Luminescence and Field-Induced Single Molecule Magnet of Four Salen-type Ytterbium Complexes.
Liu, Tian-Qi; Yan, Peng-Fei; Luan, Fang; Li, Yu-Xin; Sun, Jing-Wen; Chen, Chuan; Yang, Fan; Chen, Han; Zou, Xiao-Yan; Li, Guang-Ming; Inorganic chemistry 54 (2015) 221–228; doi:10.1021/ic502194d

data_4341928
_publ_section_title
;
 Near-IR Luminescence and Field-Induced Single Molecule Magnet of Four
 Salen-type Ytterbium Complexes.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              221
_journal_page_last               228
_journal_paper_doi               10.1021/ic502194d
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C45 H38 N4 O12 Yb2 '
_chemical_formula_sum            'C45 H38 N4 O12 Yb2'
_chemical_formula_weight         1172.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.254(5)
_cell_length_b                   15.400(3)
_cell_length_c                   21.218(4)
_cell_measurement_temperature    293(2)
_cell_volume                     6607(3)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0843
_diffrn_reflns_av_sigmaI/netI    0.0922
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            58661
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    2.858
_exptl_absorpt_correction_T_max  0.357
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_platon_squeeze_details
' The unit cell contains two perchlorate ions, one methanol molecule, and one water molecule, which have been treated as a diffuse contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON. These ions and molecules have been included in the formula for the calculation of intensive properties.'
_refine_diff_density_max         1.224
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         15092
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0791P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                7475
_reflns_number_total             15092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502194d_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4341927--4341930.cif.'
_cod_original_sg_symbol_Hall     ' -P 2ybc  '
_cod_original_sg_symbol_H-M      ' P 21/c   '
_cod_original_formula_sum        ' C45 H38 N4 O12 Yb2  '
_cod_database_code               4341928