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_7051740
_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            'C54 H48 N9 Nd O14 Zn2'
_chemical_formula_weight         1321.99
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 97.990(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.654(4)
_cell_length_b                   19.038(5)
_cell_length_c                   19.859(7)
_cell_measurement_temperature    273(2)
_cell_volume                     5487(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15096
_diffrn_reflns_theta_full        26.76
_diffrn_reflns_theta_max         26.76
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.874
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2668
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.371(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         9512
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.232
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                6429
_reflns_number_total             9512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00228f.txt
_cod_data_source_block           complex5
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7051740