Unprecedented Solvent-Dependent Sensitivities in Highly Efficient Detection of Metal Ions and Nitroaromatic Compounds by a Fluorescent Barium Metal-Organic Framework.
Wang, Rongming; Liu, Xiaobin; Huang, Ao; Wang, Wen; Xiao, Zhenyu; Zhang, Liangliang; Dai, Fangna; Sun, Daofeng; Inorganic chemistry 55 (2016) 1782–1787; doi:10.1021/acs.inorgchem.5b02693

data_4347077
_publ_section_title
;
 Unprecedented Solvent-Dependent Sensitivities in Highly Efficient
 Detection of Metal Ions and Nitroaromatic Compounds by a Fluorescent
 Barium Metal-Organic Framework.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1782
_journal_page_last               1787
_journal_paper_doi               10.1021/acs.inorgchem.5b02693
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C104 H77 Ba5 O25'
_chemical_formula_sum            'C103 H75 Ba5 O26'
_chemical_formula_weight         2415.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-05-23
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                101.117(2)
_cell_angle_beta                 101.1081(18)
_cell_angle_gamma                94.827(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8177(3)
_cell_length_b                   19.8483(6)
_cell_length_c                   25.8687(5)
_cell_measurement_reflns_used    17105
_cell_measurement_temperature    294.49(10)
_cell_measurement_theta_max      70.3050
_cell_measurement_theta_min      3.5620
_cell_volume                     5305.4(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      294.49(10)
_diffrn_detector_area_resol_mean 16.0450
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -62.00   22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   90.0000 84

  2 omega  -21.00   50.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 71

  3 omega  -28.00    5.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -38.0000  -60.0000 33

  4 omega   28.00   76.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000   60.0000 48

  5 omega   13.00   56.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  150.0000 43

  6 omega   97.00  123.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000   90.0000 26

  7 omega    7.00   58.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   19.0000 -120.0000 51

  8 omega  -15.00   76.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  -60.0000 91

  9 omega   30.00  122.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   60.0000 92

 10 omega   23.00  111.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  -60.0000 88

 11 omega   82.00  121.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   19.0000 -120.0000 39

 12 omega   91.00  119.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000 -180.0000 28

 13 omega   35.00   96.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 61

 14 omega   39.00  115.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 76

 15 omega   78.00  145.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000 -180.0000 67

 16 omega   81.00  115.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 34

 17 omega   78.00  155.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 77

 18 omega   80.00  153.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 73

 19 omega  100.00  173.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000  -90.0000 73

 20 omega   48.00  102.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000 -180.0000 54

 21 omega   45.00   89.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000    0.0000 44

 22 omega   35.00   79.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -90.0000 44

 23 omega   42.00  125.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000  -30.0000 83

 24 omega   52.00  110.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 58

 25 omega   34.00   62.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -150.0000 28

 26 omega   87.00  178.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000  -60.0000 91

 27 omega   82.00  138.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000 -150.0000 56

 28 omega   96.00  178.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 82

 29 omega  -74.00   26.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000  150.0000 100
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0456760000
_diffrn_orient_matrix_UB_12      -0.0773478000
_diffrn_orient_matrix_UB_13      -0.0061821000
_diffrn_orient_matrix_UB_21      -0.1344850000
_diffrn_orient_matrix_UB_22      0.0175046000
_diffrn_orient_matrix_UB_23      0.0037466000
_diffrn_orient_matrix_UB_31      -0.0350450000
_diffrn_orient_matrix_UB_32      -0.0083416000
_diffrn_orient_matrix_UB_33      -0.0617030000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            37135
_diffrn_reflns_theta_full        67.08
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         3.19
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.785
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             2362
_platon_squeeze_details
;
;
_refine_diff_density_max         5.411
_refine_diff_density_min         -3.199
_refine_diff_density_rms         0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1218
_refine_ls_number_reflns         18908
_refine_ls_number_restraints     2724
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.1353
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+735.9563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3473
_refine_ls_wR_factor_ref         0.3503
_reflns_number_gt                16940
_reflns_number_total             18908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02693_si_002.cif
_cod_data_source_block           lxb-1045
_cod_database_code               4347077
_chemical_oxdiff_formula         'C H O Ba'
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O37-H37
 0.85 with sigma of 0.01
 O2-H2
 0.85 with sigma of 0.01
 C113-H37
 1.899604 with sigma of 0.02
 Ba1-H37
 3.374713 with sigma of 0.02
 C6-H2
 1.847104 with sigma of 0.02
 Ba4-H2
 3.509031 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C149 \\sim C146 \\sim C140 \\sim C137 \\sim C139 \\sim C147 \\sim C148 \\sim
C141 \\sim C142 \\sim C1 \\sim C5 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim
C11 \\sim C12 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C19 \\sim C20 \\sim
C21 \\sim C22 \\sim C23 \\sim C25 \\sim C26 \\sim C28 \\sim C30 \\sim C31 \\sim
C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim
C0AA \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C46 \\sim C47 \\sim C48
\\sim C50 \\sim C51 \\sim C52 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C59
\\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C65 \\sim C66 \\sim C67 \\sim C68
\\sim C69 \\sim C71 \\sim C73 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79
\\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C89
\\sim C90 \\sim C91 \\sim C94 \\sim C95 \\sim C96 \\sim C98 \\sim C99 \\sim
C101 \\sim C103 \\sim C104 \\sim C106 \\sim C109 \\sim C110 \\sim C113 \\sim
C117 \\sim C118 \\sim C123 \\sim C124 \\sim C131 \\sim C138 \\sim C145 \\sim
C144 \\sim C40 \\sim C6 \\sim C4 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O9
\\sim O10 \\sim O11 \\sim O12 \\sim O15 \\sim O18 \\sim O19 \\sim O20 \\sim O21
\\sim O22 \\sim O23 \\sim O25 \\sim O26 \\sim O30 \\sim O31 \\sim O33 \\sim O34
\\sim O37 \\sim O39 \\sim O144 \\sim O2: within 3.7A with sigma of 0.005 and
sigma for terminal atoms of 0.001
4.a Rotating group:
 O26(H26A,H26B), O39(H39A,H39B), O144(H14A,H14B)
4.b Secondary CH2 refined with riding coordinates:
 C113(H11A,H11B)
4.c Aromatic/amide H refined with riding coordinates:
 C137(H137), C139(H139), C142(H142), C1(H1), C5(H5), C7(H7), C12(H12),
 C17(H17), C19(H19), C20(H20), C22(H22), C31(H31), C32(H32), C35(H35), C36(H36),
  C38(H38), C39(H39), C0AA(H0AA), C41(H41), C42(H42), C43(H43), C44(H44),
 C47(H47), C48(H48), C50(H50), C54(H54), C55(H55), C57(H57), C61(H61), C62(H62),
  C66(H66), C67(H67), C68(H68), C73(H73), C75(H75), C77(H77), C78(H78),
 C82(H82), C83(H83), C84(H84), C85(H85), C89(H89), C90(H90), C91(H91), C96(H96),
  C99(H99), C101(H101), C103(H103), C104(H104), C106(H106), C109(H109),
 C110(H110), C117(H117), C118(H118), C123(H123), C124(H124), C131(H131),
 C138(H138), C145(H145), C144(H144), C6(H6)
4.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C4(H4A,H4B,H4C)
;
_olex2_submission_special_instructions 'No special instructions were received'