Structure and Bonding Investigation of Plutonium Peroxocarbonate Complexes Using Cerium Surrogates and Electronic Structure Modeling.
Sweet, Lucas E.; Corbey, Jordan F.; Gendron, Frédéric; Autschbach, Jochen; McNamara, Bruce K.; Ziegelgruber, Kate L.; Arrigo, Leah M.; Peper, Shane M.; Schwantes, Jon M.; Inorganic chemistry 56 (2017) 791–801; doi:10.1021/acs.inorgchem.6b02235

data_4344957
_publ_section_title
;
 Structure and Bonding Investigation of Plutonium Peroxocarbonate
 Complexes Using Cerium Surrogates and Electronic Structure Modeling.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              791
_journal_page_last               801
_journal_paper_doi               10.1021/acs.inorgchem.6b02235
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C6 H24 K8 O34 Pu2'
_chemical_formula_weight         1437.05
_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   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                66.787(3)
_cell_angle_beta                 68.391(3)
_cell_angle_gamma                74.259(3)
_cell_formula_units_Z            1
_cell_length_a                   8.8616(16)
_cell_length_b                   10.3300(19)
_cell_length_c                   10.939(2)
_cell_measurement_reflns_used    4975
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.12
_cell_measurement_theta_min      3.50
_cell_volume                     846.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5524
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.502
_diffrn_reflns_theta_min         2.759
_exptl_absorpt_coefficient_mu    4.962
_exptl_absorpt_correction_T_max  0.746542
_exptl_absorpt_correction_T_min  0.535226
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.820
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.255
_refine_diff_density_min         -2.644
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         5524
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0180P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0621
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4349
_reflns_number_total             5524
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02235_si_002.cif
_cod_data_source_block           pukfinal
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4344957.cif.
;
_cod_original_cell_volume        846.3(3)
_cod_database_code               4344957
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.637
_shelx_estimated_absorpt_t_max   0.952
_shelx_res_checksum              1912
_shelx_hkl_checksum              47163