Enhancement of near-infrared luminescence of ytterbium in triple-stranded binuclear helicates.
Li, Bing; Li, Hongfeng; Chen, Peng; Sun, Wenbin; Wang, Cheng; Gao, Ting; Yan, Pengfei; Physical chemistry chemical physics : PCCP 17 (2015) 30510–30517; doi:10.1039/c5cp05888k

data_7223005
_publ_section_title
;
 Enhancement of near-infrared luminescence of ytterbium in triple-stranded
 binuclear helicates.
;
_journal_issue                   45
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              30510
_journal_page_last               30517
_journal_paper_doi               10.1039/c5cp05888k
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C60 H54 F18 O18 S12 Yb2'
_chemical_formula_weight         2135.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-07-01 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.582(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   41.711(6)
_cell_length_b                   11.8124(17)
_cell_length_c                   16.553(2)
_cell_measurement_reflns_used    4308
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.35
_cell_measurement_theta_min      2.22
_cell_volume                     8064.5(19)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX-II (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29242
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    2.719
_exptl_absorpt_correction_T_max  0.613
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4208
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.881
_refine_diff_density_min         -1.734
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       0.00018(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         10033
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1052P)^2^+1.0814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1909
_reflns_number_gt                6395
_reflns_number_total             10033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cp05888k2.cif
_cod_data_source_block           c
_cod_depositor_comments
'Adding full bibliography for 7223005--7223006.cif.'
_cod_original_cell_volume        8064(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7223005
_refine_instructions_details
;
dfix commands have been used to define the distances of S and C atoms in 
the reasonable ranges; eadp commands have been used to define the disorder
parts of the F atoms attached to the F-C bonds and the terminal
 C atoms; isor commands have been used
to define the elongate elipsoid patermeters in the reasonable range.
;