Near infrared excitation and emission in rare earth MOFs <i>via</i> encapsulation of organic dyes.
Liu, Chong; Eliseeva, Svetlana V.; Luo, Tian-Yi; Muldoon, Patrick F.; Petoud, Stéphane; Rosi, Nathaniel L.; Chemical science 9 (2018) 8099–8102; doi:10.1039/c8sc03168a

data_1549851
_publ_section_title
;
 Near infrared excitation and emission in rare earth MOFs <i>via</i>
 encapsulation of organic dyes.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              8099
_journal_page_last               8102
_journal_paper_doi               10.1039/c8sc03168a
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C42 H24 Dy3 N6 O16'
_chemical_formula_weight         1356.17
_chemical_name_common            Dy-ABDC
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-04-28 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.9107(6)
_cell_length_b                   29.9107(6)
_cell_length_c                   29.9107(6)
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      68.296
_cell_measurement_theta_min      4.174
_cell_volume                     26759.6(9)
_computing_cell_refinement       'BRUKER APEX II'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        'BRUKER APEX II'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'IMuS micro-focus x-ray source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1647
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43329
_diffrn_reflns_theta_full        68.54
_diffrn_reflns_theta_max         68.54
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    9.052
_exptl_absorpt_correction_T_max  0.5312
_exptl_absorpt_correction_T_min  0.4097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             5152
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.117
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1293
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.266
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0529
_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^)+(0.1074P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                1120
_reflns_number_total             1293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8sc03168a2.cif
_cod_data_source_block           lc70513_0m
_cod_depositor_comments
'Adding full bibliography for 1549850--1549852.cif.'
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               1549851