Efficient near-UV photosensitization of the Tb(iii) green luminescence by use of 2-hydroxyisophthalate ligands
Benisvy, Laurent; Gamez, Patrick; Fu, Wen Tian; Kooijman, Huub; Spek, Anthony L.; Meijerink, Andries; Reedijk, Jan; Dalton Transactions  (2008) 3147–3149; doi:10.1039/b805507f

data_7004319
_publ_section_title
;
 Efficient near-UV photosensitization of the Tb(iii) green luminescence
 by use of 2-hydroxyisophthalate ligands
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              3147
_journal_page_last               3149
_journal_paper_doi               10.1039/b805507f
_journal_year                    2008
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C72 H86 O34 Tb2,4(H2 O)'
_chemical_formula_sum            'C72 H94 O38 Tb2'
_chemical_formula_weight         1885.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                88.623(12)
_cell_angle_beta                 73.953(12)
_cell_angle_gamma                69.668(12)
_cell_formula_units_Z            1
_cell_length_a                   10.508(1)
_cell_length_b                   12.5528(10)
_cell_length_c                   16.649(2)
_cell_measurement_reflns_used    35093
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     1972.7(4)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius)''
_computing_data_reduction        Denzo
_computing_molecular_graphics    'PLATON, Spek'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99, Beurskens'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55950
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    1.872
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   PLATON/MULABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         8599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0201
_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^)+(0.0144P)^2^+1.3475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0462
_reflns_number_gt                7989
_reflns_number_total             8599
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b805507f.txt
_cod_data_source_block           s3671
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7004319