A Single Sensisitizer for the Excitation of Visible and NIR Lanthanide Emitters (Sm, Eu, Tb, Dy and Ho) in Water with High Quantum Yields
Ga-Lai Law; Tiffany A. Pham; Jide Xu; Kenneth N. Raymond; Angewandte Chemie Int. Ed. Engl 51 (2012) 2371–2374; doi:10.1002/anie.201106748

data_1548708
_publ_section_title
;
 A Single Sensisitizer for the Excitation of Visible and NIR Lanthanide
 Emitters (Sm, Eu, Tb, Dy and Ho) in Water with High Quantum Yields
;
_journal_name_full               'Angewandte Chemie Int. Ed. Engl'
_journal_page_first              2371
_journal_page_last               2374
_journal_paper_doi               10.1002/anie.201106748
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C54 H64 Ho N14 O16'
_chemical_formula_sum            'C54 H64 Ho N14 O16'
_chemical_formula_weight         1330.12
_chemical_name_common            tap003
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.455(5)
_cell_length_b                   47.542(13)
_cell_length_c                   27.414(8)
_cell_measurement_reflns_used    9594
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.28
_cell_volume                     22749(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      163(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-I 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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            293944
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.8258
_exptl_absorpt_correction_T_min  0.5145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    0.777
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             5448
_exptl_crystal_size_max          1.04
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.506(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         20707
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0488P)^2^+13.1328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                18681
_reflns_number_total             20707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Angew-Chem-Int-Ed-Engl-2912-51-2371.cif
_cod_data_source_block           tap003
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        22750(11)
_cod_original_sg_symbol_H-M      C222(1)
_cod_database_code               1548708