Luminescent Li-Based Metal-Organic Framework Tailored for the Selective Detection of Explosive Nitroaromatic Compounds: Direct Observation of Interaction Sites
Tae Kyung Kim; Jae Hwa Lee; Dohyun Moon; Hoi Ri Moon; Inorganic Chemistry 52 (2013) 589–595; doi:10.1021/ic3011458

data_4333528
_publ_section_title
;
 Luminescent Li-Based Metal-Organic Framework Tailored for the Selective
 Detection of Explosive Nitroaromatic Compounds: Direct Observation of
 Interaction Sites
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              589
_journal_page_last               595
_journal_paper_doi               10.1021/ic3011458
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'Li4C30H26N2O10, C6H5N1O2'
_chemical_formula_sum            'C36 H31 Li4 N3 O12'
_chemical_formula_weight         725.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.710(6)
_cell_length_b                   28.737(6)
_cell_length_c                   12.883(3)
_cell_measurement_reflns_used    62207
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      33.03
_cell_measurement_theta_min      1.27
_cell_volume                     10629(4)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL-XL'
_computing_structure_solution    'Bruker SHELXTL-XS'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'ACSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90000
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23112
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9955
_exptl_absorpt_correction_T_min  0.9910
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 Scalepack'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.907
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(2)
_refine_ls_extinction_coef       0.0011(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7225
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      2.073
_refine_ls_R_factor_all          0.2087
_refine_ls_R_factor_gt           0.1906
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4563
_refine_ls_wR_factor_ref         0.4817
_reflns_number_gt                5335
_reflns_number_total             7225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3011458_si_001_2.cif
_cod_data_source_block           LiCPMA-Nitrobenzene
_cod_database_code               4333528