Visible-Range Sensitization of Er3±Based Infrared Emission from Perfluorinated 2-Acylphenoxide Complexes
Peng, Yu; Ye, Huanqing; Li, Zhe; Motevalli, Majid; Hernández, Ignacio; Gillin, William P.; Wyatt, Peter B.; The Journal of Physical Chemistry Letters 5 (2014) 1560–; doi:10.1021/jz500519e

data_8000203
_publ_section_title
;
 Visible-Range Sensitization of Er3+-Based Infrared Emission from
 Perfluorinated 2-Acylphenoxide Complexes
;
_journal_issue                   9
_journal_name_full               'The Journal of Physical Chemistry Letters'
_journal_page_first              1560
_journal_paper_doi               10.1021/jz500519e
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C56 Cs Er F28 O12'
_chemical_formula_sum            'C56 Cs Er F28 O12'
_chemical_formula_weight         1696.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.293(2)
_cell_angle_beta                 101.038(2)
_cell_angle_gamma                115.265(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2677(13)
_cell_length_b                   14.9600(15)
_cell_length_c                   15.5993(16)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.55
_cell_volume                     2643.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32278
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    2.433
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1614
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         5.622
_refine_diff_density_min         -2.503
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         8593
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0891
_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^)+(0.1198P)^2^+88.7414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2122
_refine_ls_wR_factor_ref         0.2717
_reflns_number_gt                6065
_reflns_number_total             8593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jz500519e_si_002.cif
_cod_data_source_block           complex_E
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 8000200--8000203.cif.
;
_cod_database_code               8000203