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_7207892
_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         'C42 H32 N11 O6 Yb'
_chemical_formula_sum            'C42 H32 N11 O6 Yb'
_chemical_formula_weight         959.83
_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                71.390(3)
_cell_angle_beta                 75.122(4)
_cell_angle_gamma                79.674(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1020(3)
_cell_length_b                   12.5751(4)
_cell_length_c                   16.8441(6)
_cell_measurement_reflns_used    13012
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     1948.81(12)
_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      110(2)
_diffrn_detector                 'Curved image plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
scan:
Number of images: 57
Slice: 21.0000 - 192.0000
Image width: 3.0000
Exp time: 240.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 0.0000
Phi: 0.0000
XTD: 127.4000
2theta: -0.0199
scan:
Number of images: 46
Slice: 20.0000 - 160.0000
Image width: 3.0000
Exp time: 240.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 90.0000
XTD: 127.4000
2theta: -0.0199
scan:
Number of images: 41
Slice: 20.0000 - 145.0000
Image width: 3.0000
Exp time: 240.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 270.0000
XTD: 127.4000
2theta: -0.0199

;
_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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36460
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.22
_diffrn_source_current           35.0
_diffrn_source_power             1.8
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.464
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.646
_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    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.347
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         8919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0000P)^2^+1.9123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                8682
_reflns_number_total             8919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cp40791d.txt
_cod_data_source_block           bever2
_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_database_code               7207892