Trivalent Actinide and Lanthanide Complexation of 5,6-Dialkyl-2,6-bis(1,2,4-triazin-3-yl)pyridine (RBTP; R = H, Me, Et) Derivatives: A Combined Experimental and First-Principles Study
Arunasis Bhattacharyya; Eunja Kim; Philippe F. Weck; Paul M. Forster; Kenneth R. Czerwinski; Inorganic Chemistry 52 (2013) 761–776; doi:10.1021/ic301881w

data_4333560
_publ_contact_author_address
;Paul M. Forster
Department of Chemistry
University of Nevada, Las Vegas
4505 South Maryland Parkway, Box 454003
Las Vegas, NV 89154-4003
;
_publ_contact_author_email       paul.forster@unlv.edu
_publ_contact_author_name        'Paul Forster'
_publ_contact_author_phone       702-895-3753
_publ_section_title
;
 Trivalent Actinide and Lanthanide Complexation of
 5,6-Dialkyl-2,6-bis(1,2,4-triazin-3-yl)pyridine (RBTP; R = H, Me, Et)
 Derivatives: A Combined Experimental and First-Principles Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              761
_journal_page_last               776
_journal_paper_doi               10.1021/ic301881w
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C17 H20 Eu N11 O10'
_chemical_formula_weight         690.40
_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                92.7810(10)
_cell_angle_beta                 102.8820(10)
_cell_angle_gamma                106.5610(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4739(4)
_cell_length_b                   12.6134(7)
_cell_length_c                   12.7731(7)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.142
_cell_measurement_theta_min      4.437
_cell_volume                     1266.47(12)
_computing_cell_refinement       APEXII
_computing_data_collection       APEXII
_computing_data_reduction        APEXII
_computing_molecular_graphics    'Diamond 3.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Apex II'
_diffrn_measurement_method       omega
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20684
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    2.550
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .08
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+0.5879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0480
_reflns_number_gt                7283
_reflns_number_total             7694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301881w_si_002_2.cif
_cod_data_source_block           2a
_cod_database_code               4333560