Hetero-trinuclear near-infrared (NIR) luminescent Zn2Ln complexes from Salen-type Schiff-base ligands
Bi, Weiyu; Wei, Tao; Lü, Xingqiang; Hui, Yani; Song, Jirong; Zhao, Shunsheng; Wong, Wai-Kwok; Jones, Richard A.; New Journal of Chemistry 33 (2009) 2326–; doi:10.1039/b9nj00228f

data_7051739
_publ_section_title
;
 Hetero-trinuclear near-infrared (NIR) luminescent Zn2Ln complexes from
 Salen-type Schiff-base ligands
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2326
_journal_paper_doi               10.1039/b9nj00228f
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C42 H40 N9 Nd O14 Zn2'
_chemical_formula_weight         1169.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.4029(4)
_cell_length_b                   11.2947(3)
_cell_length_c                   18.8883(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4566.05(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_measurement_method       'w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9082
_diffrn_reflns_theta_full        61.63
_diffrn_reflns_theta_max         61.63
_diffrn_reflns_theta_min         4.13
_exptl_absorpt_coefficient_mu    10.424
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2348
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.270
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         4749
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.289
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          14.555
_refine_ls_shift/su_mean         0.152
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1008P)^2^+0.4072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                4220
_reflns_number_total             4749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00228f.txt
_cod_data_source_block           complex1
_cod_original_cell_volume        4566.04(19)
_cod_original_sg_symbol_H-M      pna2(1)
_cod_database_code               7051739