3D lanthanide metal organic frameworks constructed from lanthanide formate skeleton and 3,5-bis(4’-carboxy-phenyl)-1,2,4-triazole connector: synthesis, structure and luminescence
Wang, Shengyan; xu, jianing; Fan, Yong; Jia, Jia; Gao, Lijuan; Sun, Jing; Shan, Liang; Chen, Xiaodong; Wang, Li; Seo, Hyo Jin; RSC Adv.  (2015) –; doi:10.1039/C5RA21557A

data_7223453
_publ_section_title
;
 3D lanthanide metal organic frameworks constructed from lanthanide
 formate skeleton and 3,5-bis(4&#x2019;-carboxy-phenyl)-1,2,4-triazole
 connector: synthesis, structure and luminescence
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA21557A
_journal_year                    2015
_chemical_formula_sum            'C34 H20 N6 O13 Tb2'
_chemical_formula_weight         1038.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_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
_audit_update_record
;
2015-09-29 deposited with the CCDC.
2015-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7445(4)
_cell_length_b                   36.3810(19)
_cell_length_c                   13.0378(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3199.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16883
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    4.469
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1999
_refine_diff_density_max         2.381
_refine_diff_density_min         -2.863
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.393
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.393
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0495P)^2^+43.4946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                2403
_reflns_number_total             2858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra21557a2.cif
_cod_data_source_block           w
_cod_database_code               7223453