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_4326496
_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            'C18 H13 Eu O9 Zn'
_chemical_formula_weight         590.61
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            8
_cell_length_a                   7.2231(5)
_cell_length_b                   24.777(2)
_cell_length_c                   20.3178(19)
_cell_measurement_temperature    298(2)
_cell_volume                     3636.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22502
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    4.789
_exptl_absorpt_correction_T_max  0.7957
_exptl_absorpt_correction_T_min  0.2442
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.158
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3770
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+7.0325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0522
_reflns_number_gt                3186
_reflns_number_total             3770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201124c_si_002_5.cif
_cod_data_source_block           Zn-Eu1
_cod_database_code               4326496