Two-Photon Oxygen Sensing with Quantum Dot-Porphyrin Conjugates
Christopher M. Lemon; Elizabeth Karnas; Moungi G. Bawendi; Daniel G. Nocera; Inorganic Chemistry 52 (2013) 10394–10406; doi:10.1021/ic4011168

data_4335943
_publ_section_title
;
 Two-Photon Oxygen Sensing with Quantum Dot-Porphyrin Conjugates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10394
_journal_page_last               10406
_journal_paper_doi               10.1021/ic4011168
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C43 H27 N5 Pd'
_chemical_formula_sum            'C43 H27 N5 Pd'
_chemical_formula_weight         720.10
_chemical_name_common            'Pd Por3'
_chemical_name_systematic        'Pd Porphyrin 3'
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 121.980(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.736(3)
_cell_length_b                   21.167(3)
_cell_length_c                   12.464(2)
_cell_measurement_temperature    100(2)
_cell_volume                     3073.9(9)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.9.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27676
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.8816
_exptl_absorpt_correction_T_min  0.8816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.380
_refine_diff_density_min         -1.105
_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   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7607
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0442P)^2^+7.4275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                6685
_reflns_number_total             7607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4011168_si_002.cif
_cod_data_source_block           Por3
_cod_original_cell_volume        3074.1(10)
_cod_database_code               4335943