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_7223454
_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 Gd2 N6 O13'
_chemical_formula_weight         1035.06
_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                   6.7503(4)
_cell_length_b                   36.407(3)
_cell_length_c                   13.0761(9)
_cell_measurement_temperature    293(2)
_cell_volume                     3213.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0977
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17349
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    4.175
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1991
_refine_diff_density_max         1.470
_refine_diff_density_min         -1.859
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+17.2711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                2214
_reflns_number_total             2956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra21557a2.cif
_cod_data_source_block           y
_cod_database_code               7223454