1-Methyl-3-hydroxy-pyridin-2-one Complexes of Near Infra-Red Emitting Lanthanides: Efficient Sensitization of Yb(III) and Nd(III) in Aqueous Solution
Evan G. Moore; Jide Xu; Sheel C. Dodani; Christoph J. Jocher; Anthony D'Aléo; Michael Seitz; Kenneth N. Raymond; Inorganic Chemistry 49 (2010) 4156–4166; doi:10.1021/ic902219t

data_4315459
_publ_section_title
;
 1-Methyl-3-hydroxy-pyridin-2-one Complexes of Near Infra-Red Emitting
 Lanthanides: Efficient Sensitization of Yb(III) and Nd(III) in Aqueous
 Solution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4156
_journal_page_last               4166
_journal_paper_doi               10.1021/ic902219t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'C72 H82 N16 O28 Yb2 C6 H24 O6 4.75 H9.5 O4.75'
_chemical_formula_sum            'C78 H115.5 N16 O38.75 Yb2'
_chemical_formula_weight         2243.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 101.126(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.451(2)
_cell_length_b                   20.757(3)
_cell_length_c                   16.969(3)
_cell_measurement_reflns_used    7415
_cell_measurement_temperature    169(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      3.02
_cell_volume                     4648.7(13)
_computing_cell_refinement       'Bruker SAINT v. 7.07'
_computing_data_collection       'Bruker SMART v. 5.631'
_computing_data_reduction        'Bruker SAINT v. 7.07'
_computing_molecular_graphics    'ORTEP-3 v. 1.08'
_computing_publication_material  'ORTEP-3 v. 1.08'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      169(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX I'
_diffrn_measurement_method       \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  0.0122
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22168
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.097
_exptl_absorpt_correction_T_max  0.8177
_exptl_absorpt_correction_T_min  0.5719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             2291
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1252
_refine_ls_number_reflns         15648
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0257
_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^)+(0.0415P)^2^+3.8940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                15028
_reflns_number_total             15648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902219t_si_003.cif
_cod_data_source_block           Yb5LIO32HOPO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4649.0(13)
_cod_database_code               4315459