Luminescence of Ln(III) Dithiocarbamate Complexes (Ln = La, Pr, Sm, Eu, Gd, Tb, Dy)
Michelle D. Regulacio; Michele H. Pablico; Joan Acay Vasquez; Peter N. Myers; Stuart Gentry; Michael Prushan; Suk-Wah Tam-Chang; Sarah L. Stoll; Inorganic Chemistry 47 (2008) 1512–1523; doi:10.1021/ic701974q

data_4304475
_publ_contact_author_email       sls55@georgetown.edu
_publ_contact_author_name        'Sarah L. Stoll'
_publ_section_title
;
Luminescence of Ln(III) Dithiocarbamate Complexes (Ln = La, Pr, Sm, Eu, Gd,
Tb, Dy)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1512
_journal_page_last               1523
_journal_paper_doi               10.1021/ic701974q
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C39 H62 N5 Pr S6'
_chemical_formula_sum            'C39 H62 N5 Pr S6'
_chemical_formula_weight         934.21
_chemical_name_systematic
tris(diisobutyldithiocarbamato)(1,10-phenanthroline)praseodymium(III)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.4600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.2635(19)
_cell_length_b                   11.0552(9)
_cell_length_c                   17.7521(14)
_cell_measurement_reflns_used    7318
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.3065
_cell_volume                     4589.5(6)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'X-SEED, L. Barbour (1999)'
_computing_structure_refinement  'SHELXL-97-2, G. Sheldrick (1997)'
_computing_structure_solution    'SHELXS-86, G. Sheldrick (1986)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SMART platform CCD, Bruker'
_diffrn_measurement_method       '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  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39948
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.8986
_exptl_absorpt_correction_T_min  0.7177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.613
_refine_diff_density_min         -1.658
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         10926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0610P)^2^+7.1384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                7667
_reflns_number_total             10926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701974q-file004.cif
_cod_data_source_block           Pr(ibu2dtc)3phen
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4304475