Plutonium chlorido nitrato complexes: ligand competition and computational metrics for assembly and bonding.
Surbella, Robert G.; Ducati, Lucas C.; Autschbach, Jochen; Pellegrini, Kristi L.; McNamara, Bruce K.; Schwantes, Jon M.; Cahill, Christopher L.; Chemical communications (Cambridge, England) 54 (2018) 12014–12017; doi:10.1039/c8cc05578e

data_7122388
_publ_section_title
;
 Plutonium chlorido nitrato complexes: ligand competition and
 computational metrics for assembly and bonding.
;
_journal_issue                   85
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12014
_journal_page_last               12017
_journal_paper_doi               10.1039/c8cc05578e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         '(C5 H5 N I 1+)2, (Pu N2 O6 Cl3 2-)'
_chemical_formula_sum            'C10 H10 Cl4 I2 N4 O6 Pu'
_chemical_formula_weight         919.82
_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_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
;
2018-09-21 deposited with the CCDC.
2018-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                73.4160(10)
_cell_angle_beta                 82.3640(10)
_cell_angle_gamma                87.1000(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8096(8)
_cell_length_b                   10.1402(8)
_cell_length_c                   11.5033(9)
_cell_measurement_reflns_used    7821
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      54.312
_cell_measurement_theta_min      4.759
_cell_volume                     1086.83(15)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Omega and Phi Scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12875
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.182
_diffrn_reflns_theta_min         1.861
_diffrn_source                   Sealed-tube
_diffrn_source_type              Bruker
_exptl_absorpt_coefficient_mu    6.398
_exptl_absorpt_correction_T_max  0.4912
_exptl_absorpt_correction_T_min  0.3610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Krause, et. al J. Appl. Cryst. 2015'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.811
_exptl_crystal_description       Blade
_exptl_crystal_F_000             828
_exptl_crystal_recrystallization_method
'Evaporation from acidic aqueous media'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.025
_refine_diff_density_max         3.844
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4809
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0505P)^2^+3.4602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4134
_reflns_number_total             4809
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05578e2.cif
_cod_data_source_block           Compound_3
_cod_depositor_comments
'Adding full bibliography for 7122387--7122390.cif.'
_cod_database_code               7122388
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.567
_shelx_estimated_absorpt_t_max   0.856
_shelx_res_checksum              75533