An Intensely Luminescent Metal-Organic Framework Based on a Highly Light-Harvesting Dyclo-Metalated Iridium(III) Unit Showing Effective Detection of Explosives
Lina Li; Shuquan Zhang; Liangjin Xu; Liang Han; Zhong-Ning Chen; Junhua Luo; Inorganic Chemistry 52 (2013) 12323–12325; doi:10.1021/ic402158n

data_4336654
_publ_section_title
;
 An Intensely Luminescent Metal-Organic Framework Based on a Highly
 Light-Harvesting Dyclo-Metalated Iridium(III) Unit Showing Effective
 Detection of Explosives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12323
_journal_page_last               12325
_journal_paper_doi               10.1021/ic402158n
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C308 H300 Ir8 N44 O64 Zn4'
_chemical_formula_weight         7441.00
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_H-M   'P n a 21'
_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            1
_cell_length_a                   17.196(3)
_cell_length_b                   12.963(2)
_cell_length_c                   32.342(6)
_cell_measurement_reflns_used    22160
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5204
_cell_measurement_theta_min      2.0648
_cell_volume                     7209(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            54566
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    4.090
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5111
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       Stick
_exptl_crystal_F_000             3704
_exptl_crystal_size_max          0.5000
_exptl_crystal_size_mid          0.2300
_exptl_crystal_size_min          0.1200
_refine_diff_density_max         3.399
_refine_diff_density_min         -2.444
_refine_diff_density_rms         0.317
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         15840
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0767P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                14874
_reflns_number_total             15840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402158n_si_002.cif
_cod_data_source_block           f:\lln\pna21
_cod_original_cell_volume        7210(2)
_cod_database_code               4336654