Plutonium coordination and redox chemistry with the CyMe<sub>4</sub>-BTPhen polydentate N-donor extractant ligand.
Reilly, Sean D.; Su, Jing; Keith, Jason M.; Yang, Ping; Batista, Enrique R.; Gaunt, Andrew J.; Harwood, Laurence M.; Hudson, Michael J.; Lewis, Frank W.; Scott, Brian L.; Sharrad, Clint A.; Whittaker, Daniel M.; Chemical communications (Cambridge, England) 54 (2018) 12582–12585; doi:10.1039/c8cc06015k

data_7122491
_publ_section_title
;
 Plutonium coordination and redox chemistry with the
 CyMe<sub>4</sub>-BTPhen polydentate N-donor extractant ligand.
;
_journal_issue                   89
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12582
_journal_page_last               12585
_journal_paper_doi               10.1039/c8cc06015k
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C76 H88 N27 O21 Pu2'
_chemical_formula_weight         2193.70
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_update_record
;
2018-07-06 deposited with the CCDC.
2018-10-15 downloaded from the CCDC.
;
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_cell_angle_gamma                88.801(2)
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_cell_measurement_theta_min      2.22
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_computing_data_collection       'SMART 4.210 (Bruker, 1996)'
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_computing_publication_material  'SHELXTL 6.10 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker SMART 1k CCD'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_min         1.61
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_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
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_refine_ls_number_reflns         21029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.325
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                14112
_reflns_number_total             21029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc06015k2.cif
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_cod_depositor_comments          'Adding full bibliography for 7122491.cif.'
_cod_original_cell_volume        4467.5(11)
_cod_database_code               7122491