A gadolinium MOF acting as a multi-responsive and highly selective luminescent sensor for detecting o-, m- , p-nitrophenol and Fe3+ ions in aqueous phase
Tan, Qinghua; wang, yan-qin; Guo, Xiao Yu; Liu, Hou-Ting; Liu, Zhiliang; RSC Adv.  (2016) –; doi:10.1039/C6RA07244E

data_7225524
_publ_section_title
;
 A gadolinium MOF acting as a multi-responsive and highly selective
 luminescent sensor for detecting o-, m- , p-nitrophenol and Fe3+ ions in
 aqueous phase
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA07244E
_journal_year                    2016
_chemical_formula_sum            'C105 H103 Gd6 N5 O68'
_chemical_formula_weight         3466.42
_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
_audit_update_record
;
2016-03-04 deposited with the CCDC.
2016-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                108.914(6)
_cell_angle_beta                 91.050(5)
_cell_angle_gamma                106.141(5)
_cell_formula_units_Z            1
_cell_length_a                   10.9788(5)
_cell_length_b                   15.8121(10)
_cell_length_c                   20.9085(13)
_cell_measurement_reflns_used    3457
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.2610
_cell_measurement_theta_min      4.2110
_cell_volume                     3274.8(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_sigmaI/netI    0.1656
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24460
_diffrn_reflns_theta_full        67.25
_diffrn_reflns_theta_max         67.25
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    20.186
_exptl_absorpt_correction_T_max  0.3323
_exptl_absorpt_correction_T_min  0.2950
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         1.667
_refine_diff_density_min         -1.521
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         11716
_refine_ls_number_restraints     2282
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0772
_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^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1991
_reflns_number_gt                6413
_reflns_number_total             11716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra07244e2.cif
_cod_data_source_block           exp_6877
_cod_original_cell_volume        3274.8(3)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7225524