Encapsulation and Sensitization of UV-vis and Near Infrared Lanthanide Hydrate Emitters for Dual- and Bimodal-Emissions in Both Air and Aqueous Media Based on a Porous Heteroatom-Rich Cd(II)-Framework
Yan-An Li; Shu-Kui Ren; Qi-Kui Liu; Jian-Ping Ma; Xueyuan Chen; Haomiao Zhu; Yu-Bin Dong; Inorganic Chemistry 51 (2012) 9629–9635; doi:10.1021/ic300665a

data_4330298
_publ_section_title
;
 Encapsulation and Sensitization of UV-vis and Near Infrared Lanthanide
 Hydrate Emitters for Dual- and Bimodal-Emissions in Both Air and Aqueous
 Media Based on a Porous Heteroatom-Rich Cd(II)-Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9629
_journal_page_last               9635
_journal_paper_doi               10.1021/ic300665a
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C62 H74 Cd2 N6 O25'
_chemical_formula_weight         1528.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                   22.5663(14)
_cell_length_b                   22.5663(14)
_cell_length_c                   13.8877(18)
_cell_measurement_reflns_used    14181
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.093
_cell_measurement_theta_min      2.325
_cell_volume                     7072.1(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37637
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.9166
_exptl_absorpt_correction_T_min  0.7490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       bar
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6668
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+5.5001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                6395
_reflns_number_total             6668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300665a_si_002.cif
_cod_data_source_block           1
_cod_database_code               4330298