4,4'-Bis(trifluoromethyl)-2,2'-bipyridine - a multipurpose ligand scaffold for lanthanoid-based luminescence/(19)F NMR probes.
Güden-Silber, Tuba; Klein, Kathrin; Seitz, Michael; Dalton transactions (Cambridge, England : 2003) 42 (2013) 13882–13888; doi:10.1039/c3dt50842k

data_7021874
_publ_section_title
;
 4,4'-Bis(trifluoromethyl)-2,2'-bipyridine - a multipurpose ligand
 scaffold for lanthanoid-based luminescence/(19)F NMR probes.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13882
_journal_page_last               13888
_journal_paper_doi               10.1039/c3dt50842k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C34 H24 F12 N5 O8 Tb'
_chemical_formula_weight         1017.29
_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                78.15(3)
_cell_angle_beta                 85.49(3)
_cell_angle_gamma                84.13(3)
_cell_formula_units_Z            2
_cell_length_a                   10.181(12)
_cell_length_b                   11.591(12)
_cell_length_c                   16.455(18)
_cell_measurement_temperature    173(2)
_cell_volume                     1887(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'XtaLAB mini'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19245
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.991
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.367
_refine_diff_density_min         -1.847
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0718
_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^)+(0.1054P)^2^+6.7265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.2072
_reflns_number_gt                7024
_reflns_number_total             8479
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt50842k.txt
_cod_data_source_block           ttt
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7021874