Effect of Fluorination on the Radiative Properties of Er3+Organic Complexes: An Opto-Structural Correlation Study
Ye, H.-Q.; Peng, Y.; Li, Z.; Wang, C.-C.; Zheng, Y.-X.; Motevalli, M.; Wyatt, P. B.; Gillin, W. P.; Hernández, I.; The Journal of Physical Chemistry C 117 (2013) 23970–; doi:10.1021/jp4093282

data_1513091
_publ_section_title
;
 Effect of Fluorination on the Radiative Properties of Er3+Organic
 Complexes: An Opto-Structural Correlation Study
;
_journal_issue                   45
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              23970
_journal_paper_doi               10.1021/jp4093282
_journal_volume                  117
_journal_year                    2013
_chemical_formula_sum            'C72 H60 Er N3 O6 P6'
_chemical_formula_weight         1416.31
_chemical_name_common            'C72H60N6O6P6 Er'
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                89.8600(10)
_cell_angle_beta                 76.1180(10)
_cell_angle_gamma                62.7920(10)
_cell_formula_units_Z            2
_cell_length_a                   14.3290(3)
_cell_length_b                   14.8267(4)
_cell_length_c                   17.7919(4)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      65.9273
_cell_measurement_theta_min      4.9630
_cell_volume                     3238.21(14)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2011.6.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39012
_diffrn_reflns_theta_full        66.43
_diffrn_reflns_theta_max         66.43
_diffrn_reflns_theta_min         4.50
_exptl_absorpt_coefficient_mu    4.251
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1438
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.413
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         10829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0222
_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^)+(0.0285P)^2^+2.6031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                10783
_reflns_number_total             10829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp4093282_si_004.cif
_cod_data_source_block           I
_cod_original_cell_volume        3238.21(13)
_cod_database_code               1513091