Syntheses, structure and near-infrared (NIR) luminescence of Er2, Yb2, ErYb of homodinuclear and heterodinuclear lanthanide(iii) complexes based on salen ligand
Gao, Ting; Yang, Yu; Sun, Wen-Bin; Li, Guang-Ming; Hou, Guang-Feng; Yan, Peng-Fei; Li, Ji-Tong; Ding, Dan-Dan; CrystEngComm 15 (2013) 6213–; doi:10.1039/c3ce40714d

data_7210313
_publ_section_title
;
 Syntheses, structure and near-infrared (NIR) luminescence of Er2, Yb2,
 ErYb of homodinuclear and heterodinuclear lanthanide(iii) complexes based
 on salen ligand
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              6213
_journal_paper_doi               10.1039/c3ce40714d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C42 H42 N4 O8 Yb2'
_chemical_formula_sum            'C42 H42 N4 O8 Yb2'
_chemical_formula_weight         1076.88
_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                 104.002(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0044(6)
_cell_length_b                   17.2845(4)
_cell_length_c                   11.5310(4)
_cell_measurement_reflns_used    3465
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1397
_cell_measurement_theta_min      3.1599
_cell_volume                     2128.09(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9118
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    4.422
_exptl_absorpt_correction_T_max  0.4429
_exptl_absorpt_correction_T_min  0.3927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0194P)^2^+1.0277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                2969
_reflns_number_total             3748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40714d.txt
_cod_data_source_block           yy
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7210313