Fluorescence and energy transfer properties of heterometallic lanthanide-titanium oxo clusters coordinated with anthracenecarboxylate ligands.
Wang, Sheng; Su, Hu-Chao; Yu, Lan; Zhao, Xiao-Wei; Qian, Li-Wen; Zhu, Qin-Yu; Dai, Jie; Dalton transactions (Cambridge, England : 2003) 44 (2015) 1882–1888; doi:10.1039/c4dt02968b

data_7033119
_publ_section_title
;
 Fluorescence and energy transfer properties of heterometallic
 lanthanide-titanium oxo clusters coordinated with anthracenecarboxylate
 ligands.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1882
_journal_page_last               1888
_journal_paper_doi               10.1039/c4dt02968b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C76 H126 Cl2 N2 Nd2 O42 Ti10'
_chemical_formula_weight         2578.17
_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                64.46(3)
_cell_angle_beta                 77.29(3)
_cell_angle_gamma                63.90(3)
_cell_formula_units_Z            1
_cell_length_a                   14.890(3)
_cell_length_b                   14.976(3)
_cell_length_c                   15.484(3)
_cell_measurement_reflns_used    10130
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     2795.8(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_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  0.0825
_diffrn_reflns_av_sigmaI/netI    0.1444
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25538
_diffrn_reflns_theta_full        27.31
_diffrn_reflns_theta_max         27.31
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.707
_exptl_absorpt_correction_T_max  0.7265
_exptl_absorpt_correction_T_min  0.4824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_crystal_colour            'pale yellow-green'
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1306
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.288
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         12333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.0786
_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^)+(0.0200P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                6538
_reflns_number_total             12333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02968b2.cif
_cod_data_source_block           l
_cod_depositor_comments
'Adding full bibliography for 7033119--7033121.cif.'
_cod_original_cell_volume        2795.8(10)
_cod_original_sg_symbol_Hall     '-P 1  '
_cod_original_sg_symbol_H-M      'P -1   '
_cod_database_code               7033119