NIR emitting ytterbium chelates for colourless luminescent solar concentrators
Sanguineti, Alessandro; Monguzzi, Angelo; Vaccaro, Gianfranco; Meinardi, Franco; Ronchi, Elisabetta; Moret, Massimo; Cosentino, Ugo; Moro, Giorgio; Simonutti, Roberto; Mauri, Michele; Tubino, Riccardo; Beverina, Luca; Physical Chemistry Chemical Physics 14 (2012) 6452–6455; doi:10.1039/c2cp40791d

data_7207891
_publ_section_title
;
 NIR emitting ytterbium chelates for colourless luminescent solar
 concentrators
;
_journal_issue                   18
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              6452
_journal_page_last               6455
_journal_paper_doi               10.1039/c2cp40791d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         '2(C42 H32 N11 O6 Yb), 5(C7 H8)'
_chemical_formula_sum            'C119 H104 N22 O12 Yb2'
_chemical_formula_weight         2380.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
'SHELXL-97 & Rigaku CrystalClear-SM Expert 2.0 r4'
_cell_angle_alpha                104.3437(11)
_cell_angle_beta                 104.5929(10)
_cell_angle_gamma                99.8816(10)
_cell_formula_units_Z            1
_cell_length_a                   12.7550(4)
_cell_length_b                   13.8809(5)
_cell_length_c                   16.4661(6)
_cell_measurement_reflns_used    13900
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      1.7
_cell_volume                     2646.82(16)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_molecular_graphics    'ORTEP-3 Version 2.02'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2008
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'Curved image plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
scan:
Number of images: 37
Slice: 20.0000 - 170.0000
Image width: 4.0000
Exp time: 120.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 30.0000
Phi: 90.0000
XTD: 127.4000
2theta: -0.0303
scan:
Number of images: 33
Slice: 53.0000 - 188.0000
Image width: 4.0000
Exp time: 120.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 54.0000
Phi: 270.0000
XTD: 127.4000
2theta: -0.0303

;
_diffrn_measurement_device       'Crystal Goniometer'
_diffrn_measurement_device_type  'Rigaku RAXIS II'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29486
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.41
_diffrn_source_current           35.0
_diffrn_source_power             1.8
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_T_max  0.669
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         11252
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0058P)^2^+1.8452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                10846
_reflns_number_total             11252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cp40791d.txt
_cod_data_source_block           bever1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207891