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_4333562
_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            'C21 H28 Eu N11 O10'
_chemical_formula_weight         746.50
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_cell_length_a                   7.8334(14)
_cell_length_b                   9.8055(18)
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_cell_volume                     1426.0(4)
_computing_cell_refinement       SAINT
_computing_data_collection       'APEX II'
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_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_detector_area_resol_mean 1024x1024
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       omega
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_max         30.51
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_exptl_absorpt_correction_T_max  0.746572
_exptl_absorpt_correction_T_min  0.654160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Twin_abs
_exptl_crystal_colour            colourless
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_refine_diff_density_max         1.708
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0260
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_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^)+(0.0189P)^2^+1.6920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0579
_reflns_number_gt                8453
_reflns_number_total             8615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301881w_si_002_4.cif
_cod_data_source_block           3
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_cod_database_code               4333562