Luminescent Terbium-Organic Framework Exhibiting Selective Sensing of Nitroaromatic Compounds (NACs)
Wang, Wen; Yang, Jie; Wang, Rongming; Zhang, Liangliang; Yu, Jianfeng; Sun, Daofeng; Crystal Growth & Design 15 (2015) 2589–; doi:10.1021/acs.cgd.5b00381

data_4512913
_publ_section_title
;
 Luminescent Terbium-Organic Framework Exhibiting Selective Sensing of
 Nitroaromatic Compounds (NACs)
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2589
_journal_paper_doi               10.1021/acs.cgd.5b00381
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety
'0.25(C128 H88 N4 O100 Tb12), C4 H4 O2, 8(H2 O), C4 H4 O4'
_chemical_formula_sum            'C40 H46 N O39 Tb3'
_chemical_formula_weight         1641.54
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2a 2ab'
_space_group_name_H-M_alt        'P b m a'
_symmetry_space_group_name_Hall  '-P 2a 2ab'
_symmetry_space_group_name_H-M   'P b m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-02-03
_audit_creation_method
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Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.2598(14)
_cell_length_b                   19.1365(8)
_cell_length_c                   11.8928(7)
_cell_measurement_reflns_used    4283
_cell_measurement_temperature    291.45(10)
_cell_measurement_theta_max      28.7640
_cell_measurement_theta_min      3.3040
_cell_volume                     5293.6(5)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.45(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details
;
  1 omega  -54.00   54.00   1.0000    4.6800
omega____ theta____ kappa____ phi______ frames
    -       19.7963  -19.0000  -90.0000 108
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_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
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_diffrn_orient_matrix_UB_11      -0.0293310000
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_diffrn_orient_matrix_UB_13      0.0122892000
_diffrn_orient_matrix_UB_21      -0.0062885000
_diffrn_orient_matrix_UB_22      -0.0358926000
_diffrn_orient_matrix_UB_23      -0.0087816000
_diffrn_orient_matrix_UB_31      0.0052370000
_diffrn_orient_matrix_UB_32      -0.0068774000
_diffrn_orient_matrix_UB_33      0.0577072000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_laue_measured_fraction_full 0.961
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9822
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.136
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_description
;
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_exptl_crystal_F_000             3200
_refine_diff_density_max         2.926
_refine_diff_density_min         -2.091
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         5310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0830P)^2^+33.5427P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
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_reflns_number_gt                4470
_reflns_number_total             5310
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00381_si_001.cif
_cod_data_source_block           ww-1823-2
_cod_depositor_comments          'Adding full bibliography for 4512913.cif.'
_cod_database_code               4512913
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C H O N Tb'
_reflns_odcompleteness_completeness 94.66
_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. Others
 Fixed Sof: H24A(0.5) H24B(0.5) H28A(0.5) H28B(0.5) H29A(0.5) H29B(0.5)
3.a Free rotating group:
 O5(H5A,H5B), O15(H15A,H15B), O17(H17A,H17B), O18(H18A,H18B)
3.b Rotating group:
 O16(H16A,H16B), O24(H24A,H24B), O28(H28A,H28B), O29(H29A,H29B)
3.c Ternary CH refined with riding coordinates:
 C1(H1), C6(H6), C8(H8)
3.d Aromatic/amide H refined with riding coordinates:
 C27(H27), C30(H30), C42(H42), C51(H51), C55(H55), C54(H54), C3(H3), C14(H14)
;
_shelx_res_checksum              7632
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_olex2_submission_special_instructions 'No special instructions were received'