Diffusion-Controlled Luminescence Quenching in Metal-Organic Frameworks
Cheng Wang; Wenbin Lin; Journal of the American Chemical Society 133 (2011) 4232–4235; doi:10.1021/ja111197d

data_4105845
_publ_section_title
;
 Diffusion-Controlled Luminescence Quenching in Metal-Organic Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4232
_journal_page_last               4235
_journal_paper_doi               10.1021/ja111197d
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C40 H0 N7 O10 Ru0.5 Zn2'
_chemical_formula_weight         919.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   none
_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                   18.4918(14)
_cell_length_b                   26.861(2)
_cell_length_c                   41.776(3)
_cell_measurement_temperature    296(2)
_cell_volume                     20750(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0897
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7706
_diffrn_reflns_theta_full        36.31
_diffrn_reflns_theta_max         36.31
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  0.8092
_exptl_absorpt_correction_T_min  0.7376
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.589
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3608
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         4641
_refine_ls_number_restraints     294
_refine_ls_restrained_S_all      1.275
_refine_ls_R_factor_all          0.1880
_refine_ls_R_factor_gt           0.1472
_refine_ls_shift/su_max          0.004
_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^+0.7537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3545
_refine_ls_wR_factor_ref         0.3907
_reflns_number_gt                2414
_reflns_number_total             4641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja111197d_si_001.cif
_cod_data_source_block           MOF_1
_cod_original_cell_volume        20751(3)
_cod_original_formula_sum        'C40 H0 N7 O10 Ru0.50 Zn2'
_cod_database_code               4105845