Experimental Studies and Mechanism Analysis of High-Sensitivity Luminescent Sensing of Pollutional Small Molecules and Ions in Ln4O4Cluster Based Microporous Metal‒Organic Frameworks
Zhou, Jing-Min; Shi, Wei; Li, Hui-Min; Li, Han; Cheng, Peng; The Journal of Physical Chemistry C 118 (2014) 416–; doi:10.1021/jp4097502

data_1513379
_publ_section_title
;
 Experimental Studies and Mechanism Analysis of High-Sensitivity
 Luminescent Sensing of Pollutional Small Molecules and Ions in
 Ln4O4Cluster Based Microporous Metal--Organic Frameworks
;
_journal_issue                   1
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              416
_journal_paper_doi               10.1021/jp4097502
_journal_volume                  118
_journal_year                    2014
_chemical_formula_moiety         'C43 H34 N6 O24 Tb4, Cl O4, O'
_chemical_formula_sum            'C43 H34 Cl N6 O29 Tb4'
_chemical_formula_weight         1769.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4713)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 128.0190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.5079(8)
_cell_length_b                   19.1590(4)
_cell_length_c                   23.9838(5)
_cell_measurement_reflns_used    12126
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2330
_cell_measurement_theta_min      2.8805
_cell_volume                     12491.9(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   32.00   60.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935  -99.0000 -180.0000 28

  2 omega  -20.00   36.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6622   57.0000  120.0000 56

  3 omega  -31.00   43.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6622   57.0000 -120.0000 74

  4 omega  -74.00    2.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6622  -77.0000    0.0000 76
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0048167000
_diffrn_orient_matrix_UB_12      0.0355780000
_diffrn_orient_matrix_UB_13      -0.0055313000
_diffrn_orient_matrix_UB_21      -0.0039311000
_diffrn_orient_matrix_UB_22      -0.0066635000
_diffrn_orient_matrix_UB_23      -0.0291833000
_diffrn_orient_matrix_UB_31      -0.0253501000
_diffrn_orient_matrix_UB_32      0.0077847000
_diffrn_orient_matrix_UB_33      0.0004465000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25266
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.89
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.602
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             6743
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         11003
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+56.2224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                9478
_reflns_number_total             11003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp4097502_si_002.cif
_cod_data_source_block           1
_cod_database_code               1513379
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C42) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C43)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O27) \\sim Ueq, Uanis(O28) \\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(O26)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Rotating group:
 O17(H17A,H17B), O18(H18A,H18B), O19(H19A,H19B), O20(H20A,H20B), O21(H21A,
 H21B), O22(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C22(H22), C27(H27), C28(H28), C29(H29), C32(H32),
  C33(H33), C34(H34), C39(H39), C40(H40), C42(H42), C43(H43)
;