Fluoride-enhanced lanthanide luminescence and white-light emitting in multifunctional Al3Ln2 (Ln = Nd, Eu, Yb) heteropentanuclear complexes
Hai-Bing Xu; Xiao-Ming Chen; Qi-Sheng Zhang; Li-Yi Zhang; Zhong-Ning Chen; Chem. Commun.  (2009) 7318–7320; doi:10.1039/b912474h

data_7105075
_publ_section_title
;
 Fluoride-enhanced lanthanide luminescence and white-light emitting in
 multifunctional Al3Ln2 (Ln = Nd, Eu, Yb) heteropentanuclear complexes
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              7318
_journal_page_last               7320
_journal_paper_doi               10.1039/b912474h
_journal_year                    2009
_chemical_formula_moiety
'C80 H52 Al3 F36 N5 Nd2 O22, C4.5 H10.5, H O0.5'
_chemical_formula_sum            'C84.5 H63.5 Al3 F36 N5 Nd2 O22.5'
_chemical_formula_weight         2562.32
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.513(5)
_cell_angle_beta                 92.990(3)
_cell_angle_gamma                117.239(4)
_cell_formula_units_Z            2
_cell_length_a                   15.7247(3)
_cell_length_b                   17.1245(7)
_cell_length_c                   23.9781(4)
_cell_measurement_reflns_used    11974
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0509
_cell_volume                     5576.0(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'RIGAKU MERCURY CCD/AFC'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34305
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_T_max  0.7400
_exptl_absorpt_correction_T_min  0.6746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2537
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1838
_refine_ls_number_reflns         19152
_refine_ls_number_restraints     888
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+1.9703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                15194
_reflns_number_total             19152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912474h.txt
_cod_data_source_block           x
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C84.50 H63.50 Al3 F36 N5 Nd2 O22.50'
_cod_database_code               7105075