Hybridization of near-infrared emitting erbium(III) and ytterbium(III) monoporphyrinate complexes with silica xerogel: synthesis, structure and photophysics.
He, Hongshan; Dubey, Mukul; Sykes, Andrew G.; May, P. Stanley; Dalton transactions (Cambridge, England : 2003) 39 (2010) 6466–6474; doi:10.1039/c0dt00132e

data_7026020
_publ_section_title
;
 Hybridization of near-infrared emitting erbium(III) and ytterbium(III)
 monoporphyrinate complexes with silica xerogel: synthesis, structure and
 photophysics.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6466
_journal_page_last               6474
_journal_paper_doi               10.1039/c0dt00132e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C53.14 H35.14 N5.14 O4.29 Yb0.86'
_chemical_formula_weight         962.61
_chemical_name_common            (Yb.TPP.(Methylphen).acetate).2MeOH
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            21
_cell_length_a                   45.5728(14)
_cell_length_b                   45.5728(14)
_cell_length_c                   13.5061(9)
_cell_measurement_temperature    293(2)
_cell_volume                     24292.5(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0893
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            75306
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.787
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10170
_refine_diff_density_max         1.816
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         9858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0880P)^2^+188.7288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1596
_reflns_number_gt                6944
_reflns_number_total             9858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00132e.txt
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