Exploring Lanthanide Luminescence in Metal-Organic Frameworks: Synthesis, Structure, and Guest-Sensitized Luminescence of a Mixed Europium/Terbium-Adipate Framework and a Terbium-Adipate Framework
Daniel T. de Lill; Ana de Bettencourt-Dias; Christopher L. Cahill; Inorganic Chemistry 46 (2007) 3960–3965; doi:10.1021/ic062019u

data_4307525
_publ_contact_author_address
;
Department of Chemistry
George Washington University
725 21st Street, NW
Washington, DC 20052
;
_publ_contact_author_email       cahill@gwu.edu
_publ_contact_author_fax         202-994-5873
_publ_contact_author_name        'Christopher L. Cahill'
_publ_contact_author_phone       202-994-6959
_publ_section_title
;
Exploring Lanthanide Luminescence in Metal-Organic Frameworks: Synthesis,
Structure, and Guest-Sensitized Luminescence of a Mixed
Europium/Terbium-Adipate Framework and a Terbium-Adipate Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3960
_journal_page_last               3965
_journal_paper_doi               10.1021/ic062019u
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         ' C18 H28 Eu O14 Tb, 2(C5 H4 N) '
_chemical_formula_sum            'C28 H36 Eu N2 O14 Tb'
_chemical_formula_weight         935.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   21.925(2)
_cell_length_b                   7.6493(7)
_cell_length_c                   19.6691(15)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.77
_cell_measurement_theta_min      2.27
_cell_volume                     3298.7(5)
_computing_cell_refinement       ' SAINT (Bruker-AXS) '
_computing_data_collection       ' SMART V5.05 (Bruker-AXS) '
_computing_data_reduction        ' SAINT (Bruker-AXS) '
_computing_molecular_graphics    ' SHELXL-97 (Sheldrick, 1997) '
_computing_publication_material  ' WINGX (Farrugia, 1998) '
_computing_structure_refinement  ' SHELXL-97 (Sheldrick, 1997) '
_computing_structure_solution    ' SHELXS-97 (Sheldrick, 1990) '
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       'omega and Phi 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  0.1478
_diffrn_reflns_av_sigmaI/netI    0.1657
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26945
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         29.77
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    4.079
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            ' light yellow '
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1758
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.304
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.765
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4342
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      0.721
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0060P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                1971
_reflns_number_total             4725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062019u-file003_2.cif
_cod_data_source_block           GWMOF-6_(EuTb)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     ' -P 2n 2ab '
_cod_original_formula_sum        'C28 H36 Eu N2 O14 Tb '
_cod_database_code               4307525