Structure and Photoluminescence Tuning Features of Mn2± and Ln3±Activated Zn-Based Heterometal-Organic Frameworks (MOFs) with a Single 5-Methylisophthalic Acid Ligand
Qi-Bing Bo; Hong-Yan Wang; Da-Qi Wang; Zhen-Wei Zhang; Jin-Ling Miao; Guo-Xin Sun; Inorganic Chemistry 50 (2011) 10163–10177; doi:10.1021/ic201124c

data_4326498
_publ_section_title
;
 Structure and Photoluminescence Tuning Features of Mn2+- and
 Ln3+-Activated Zn-Based Heterometal-Organic Frameworks (MOFs) with a
 Single 5-Methylisophthalic Acid Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10163
_journal_page_last               10177
_journal_paper_doi               10.1021/ic201124c
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C54 H43 O28 Tb Zn5'
_chemical_formula_weight         1625.65
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.837(3)
_cell_angle_beta                 100.171(3)
_cell_angle_gamma                108.559(3)
_cell_formula_units_Z            2
_cell_length_a                   13.3015(5)
_cell_length_b                   15.1095(6)
_cell_length_c                   15.6882(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2839.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35218
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    3.399
_exptl_absorpt_correction_T_max  0.5355
_exptl_absorpt_correction_T_min  0.3039
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         11578
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0248
_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^)+(0.0232P)^2^+2.7712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                10008
_reflns_number_total             11578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201124c_si_002_7.cif
_cod_data_source_block           Zn-Tb
_cod_original_cell_volume        2839.47(19)
_cod_database_code               4326498