Spontaneous Formation of Novel Luminescent Dinuclear Lanthanide Complexes That Emit in the Visible and Near-IR Regions
Claire Butler; Sandrine Goetz; Christopher M. Fitchett; Paul E. Kruger; Thorfinnur Gunnlaugsson; Inorganic Chemistry 50 (2011) 2723–2725; doi:10.1021/ic102578k

data_4324798
_publ_contact_author_address
;Department of Chemisrty
University of Canterbury
Christchurch
New Zealand
;
_publ_contact_author_email       gunnlaut@tcd.ie
_publ_contact_author_name        'Professor Thorfinnur Gunnlaugsson'
_publ_section_title
;
 Spontaneous Formation of Novel Luminescent Dinuclear Lanthanide Complexes
 That Emit in the Visible and Near-IR Regions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2723
_journal_page_last               2725
_journal_paper_doi               10.1021/ic102578k
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C28 H36 Eu2 N4 Na2 O31, 5(H2 O)'
_chemical_formula_sum            'C28 H46 Eu2 N4 Na2 O36'
_chemical_formula_weight         1364.59
_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                63.496(3)
_cell_angle_beta                 88.081(3)
_cell_angle_gamma                88.183(3)
_cell_formula_units_Z            2
_cell_length_a                   12.989(2)
_cell_length_b                   13.276(2)
_cell_length_c                   14.275(3)
_cell_measurement_reflns_used    954
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.375
_cell_measurement_theta_min      2.346
_cell_volume                     2201.3(7)
_computing_cell_refinement       'SAINT v6.02A (Bruker, 2001)'
_computing_data_collection       'SMART v5.630 (Bruker, 2003)'
_computing_data_reduction        'SAINT v6.02A (Bruker, 2001)'
_computing_molecular_graphics
;
 OLEX2: a complete structure solution, refinement and analysis program.
 Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
 OLEX2: a complete structure solution, refinement and analysis program.
 Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)/Bruker'
_diffrn_ambient_temperature      119.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  Parallel,graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19678
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.57
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.965
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.760961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS v.2.10 (Bruker,2003) was used for absorption correction.
 R(int) was 0.0704 before and 0.0399 after correction.
 The Ratio of minimum to maximum transmission is 0.760961.
 The \l/2 correction factor is 0.0015
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_description       plate
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.737
_refine_diff_density_min         -2.673
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         8979
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0595P)^2^+10.3384P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                7734
_reflns_number_total             8979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102578k_si_001_2.cif
_cod_data_source_block           1
_cod_original_cell_volume        2201.4(7)
_cod_database_code               4324798