Amplified Luminescence Quenching of Phosphorescent Metal-Organic Frameworks
Caleb A. Kent; Demin Liu; Thomas J. Meyer; Wenbin Lin; Journal of the American Chemical Society 134 (2012) 3991–3994; doi:10.1021/ja211271m

data_4117584
_publ_section_title
;
 Amplified Luminescence Quenching of Phosphorescent Metal-Organic
 Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3991
_journal_page_last               3994
_journal_paper_doi               10.1021/ja211271m
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C56 H24 N13 O22.5 Ru2 Zn5'
_chemical_formula_weight         1767.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_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                 92.760(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.1293(11)
_cell_length_b                   16.4835(10)
_cell_length_c                   24.9690(15)
_cell_measurement_reflns_used    321
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      47.29
_cell_measurement_theta_min      2.68
_cell_volume                     8686.2(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1919
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14711
_diffrn_reflns_theta_full        66.54
_diffrn_reflns_theta_max         66.54
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    4.816
_exptl_absorpt_correction_T_max  0.9098
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             3476
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.774
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         14711
_refine_ls_number_restraints     380
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.0001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2145
_reflns_number_gt                6455
_reflns_number_total             14711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja211271m_si_001.cif
_cod_data_source_block           RubPyZn
_cod_original_formula_sum        'C56 H24 N13 O22.50 Ru2 Zn5'
_cod_database_code               4117584