Enhanced Near-Infrared−Luminescence in an Erbium Tetrafluoroterephthalate Framework
Chen, Banglin; Yang, Yu; Zapata, Fatima; Qian, Guodong; Luo, Yongshi; Zhang, Jiahua; Lobkovsky, Emil B.; Inorganic Chemistry 45 (2006) 8882–8886; doi:10.1021/ic060568u

data_4332623
_publ_section_title
;
 Enhanced Near-Infrared&#x2212;Luminescence in an Erbium
 Tetrafluoroterephthalate Framework
;
_journal_issue                   22
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8882
_journal_page_last               8886
_journal_paper_doi               10.1021/ic060568u
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C15 H15 Er N O8'
_chemical_formula_weight         504.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.722(2)
_cell_angle_beta                 71.281(2)
_cell_angle_gamma                81.148(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5247(3)
_cell_length_b                   10.2004(3)
_cell_length_c                   10.8898(4)
_cell_measurement_reflns_used    9159
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      37.69
_cell_measurement_theta_min      2.23
_cell_volume                     804.08(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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega 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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35405
_diffrn_reflns_theta_full        40.65
_diffrn_reflns_theta_max         40.65
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    5.264
_exptl_absorpt_correction_T_max  0.7788
_exptl_absorpt_correction_T_min  0.3528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.896
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         9658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          1.312
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0440
_reflns_number_gt                8480
_reflns_number_total             9658
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060568usup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332623