A new Pu(III) coordination geometry in (C5H5NBr)2[PuCl3(H2O)5] · 2Cl · 2H2O as obtained via supramolecular assembly in aqueous, high chloride media
Surbella III, Robert Gian; Ducati, Lucas C.; Pellegrini, Kristi Lynn; McNamara, Bruce Kevin; Autschbach, Jochen; Schwantes, Jon Michael; Cahill, Chris; Chem. Commun.  (2017) –; doi:10.1039/C7CC05988D

data_7120634
_publ_section_title
;
 A new Pu(III) coordination geometry in (C5H5NBr)2[PuCl3(H2O)5] &#x00B7;
 2Cl &#x00B7; 2H2O as obtained via supramolecular assembly in aqueous,
 high chloride media
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC05988D
_journal_year                    2017
_chemical_formula_moiety
'(C5 H5 N Br 1+)2, (Pu Cl3 H10 O5), (Cl -1)2, (H2 O)2'
_chemical_formula_sum            'C10 H24 Br2 Cl5 N2 O7 Pu'
_chemical_formula_weight         863.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-27 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                68.172(4)
_cell_angle_beta                 75.764(4)
_cell_angle_gamma                71.127(4)
_cell_formula_units_Z            2
_cell_length_a                   8.4714(12)
_cell_length_b                   12.6613(16)
_cell_length_c                   13.5401(19)
_cell_measurement_reflns_used    9750
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      45.669
_cell_measurement_theta_min      5.040
_cell_volume                     1262.6(3)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Gualardi, 1994)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Omega and Phi Scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            75979
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        22.920
_diffrn_reflns_theta_max         22.920
_diffrn_reflns_theta_min         2.241
_diffrn_source                   'silver microfocus'
_exptl_absorpt_coefficient_mu    5.599
_exptl_absorpt_correction_T_max  0.534
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Krause et al. 2015'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.271
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             806
_exptl_crystal_recrystallization_method 'Aqueous acidic (HCl) evaporation'
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.545
_refine_diff_density_min         -1.953
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         6974
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+2.0600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0608
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6627
_reflns_number_total             6974
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc05988d2.cif
_cod_data_source_block           shelx
_cod_database_code               7120634
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.479
_shelx_estimated_absorpt_t_max   0.534
_shelx_res_checksum              45205