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_4324799
_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 H38 N4 Na2 Nd2 O31, 4(H2 O), 0.5(O)'
_chemical_formula_sum            'C28 H46 N4 Na2 Nd2 O35.5'
_chemical_formula_weight         1341.15
_chemical_name_systematic
;
 ? 
;
_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
_audit_creation_date             2010-09-28
_audit_creation_method
;
  Olex2 1.1-alpha
  (compiled 2010.09.22 svn.r1431, GUI svn.r3251)
;
_cell_angle_alpha                63.553(2)
_cell_angle_beta                 87.863(3)
_cell_angle_gamma                88.170(3)
_cell_formula_units_Z            2
_cell_length_a                   13.0299(17)
_cell_length_b                   13.2643(18)
_cell_length_c                   14.2982(19)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.297
_cell_measurement_theta_min      3.224
_cell_volume                     2210.7(5)
_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
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18195
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.56
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.462
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS v.2.10 (Bruker,2003) was used for absorption correction.
 R(int) was 0.0531 before and 0.0315 after correction.
 The Ratio of minimum to maximum transmission is 0.8080.
 The \l/2 correction factor is 0.0015
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.288
_refine_diff_density_min         -1.676
_refine_diff_density_rms         0.175
_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     760
_refine_ls_number_reflns         7989
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0536P)^2^+16.3829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                6834
_reflns_number_total             7989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102578k_si_001_3.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C28 H46 N4 Na2 Nd2 O35.50'
_cod_database_code               4324799