2,6-Bis(5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl)pyridine as a Ligand for Efficient Actinide(III)/Lanthanide(III) Separation
Antje Bremer; Christian M. Ruff; Denise Girnt; Udo Müllich; Jörg Rothe; Peter W. Roesky; Petra J. Panak; Alexei Karpov; Thomas J. J. Müller; Melissa A. Denecke; Andreas Geist; Inorganic Chemistry 51 (2012) 5199–5207; doi:10.1021/ic3000526

data_4329085
_publ_section_title
;
 2,6-Bis(5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl)pyridine as a Ligand for
 Efficient Actinide(III)/Lanthanide(III) Separation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5199
_journal_page_last               5207
_journal_paper_doi               10.1021/ic3000526
_journal_volume                  51
_journal_year                    2012
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C24 H36 N9 O10 Sm, 3(C3 H7 N O)'
_chemical_formula_sum            'C33 H57 N12 O13 Sm'
_chemical_formula_weight         979.75
_chemical_name_common            '[Sm(C5-BPP)(NO3)3(DMF)]'
_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_date             11-01-21
_audit_creation_method           'STOE X-RED'
_cell_angle_alpha                115.420(5)
_cell_angle_beta                 100.090(5)
_cell_angle_gamma                98.440(5)
_cell_formula_units_Z            2
_cell_length_a                   9.9870(6)
_cell_length_b                   16.2280(10)
_cell_length_c                   16.2640(11)
_cell_measurement_reflns_used    55842
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      1.44
_cell_volume                     2269.7(3)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Diamond 2.1e/3'
_computing_publication_material  'X-STEP32, Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.1684
_diffrn_reflns_av_sigmaI/netI    0.1004
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42592
_diffrn_reflns_theta_full        26.91
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  0.9099
_exptl_absorpt_correction_T_min  0.6928
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       rod
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.108
_refine_diff_density_max         1.337
_refine_diff_density_min         -2.097
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         9644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                7866
_reflns_number_total             9644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3000526_si_001_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        2269.7(2)
_cod_database_code               4329085