Covalency-Driven Dimerization of Plutonium(IV) in a Hydroxamate Complex.
Silver, Mark A.; Cary, Samantha K.; Stritzinger, Jared T.; Parker, T. Gannon; Maron, Laurent; Albrecht-Schmitt, Thomas E; Inorganic chemistry 55 (2016) 5092–5094; doi:10.1021/acs.inorgchem.6b00340

data_4347556
_publ_section_title
;
 Covalency-Driven Dimerization of Plutonium(IV) in a Hydroxamate Complex.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5092
_journal_page_last               5094
_journal_paper_doi               10.1021/acs.inorgchem.6b00340
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C8 H16 N8 O16 Pu2'
_chemical_formula_sum            'C8 H16 N8 O16 Pu2'
_chemical_formula_weight         964.29
_chemical_melting_point          ?
_chemical_name_common            'Plutonium(IV) Formohydroxamate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 94.6924(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7319(6)
_cell_length_b                   9.7137(5)
_cell_length_c                   16.9532(8)
_cell_measurement_reflns_used    15716
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.520
_cell_measurement_theta_min      2.411
_cell_volume                     2089.64(18)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15716
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         2.411
_diffrn_source                   'Imus microfocused'
_exptl_absorpt_coefficient_mu    6.351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.065
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   0.204
_exptl_transmission_factor_min   0.059
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0161P)^2^+2.1456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0354
_refine_ls_wR_factor_ref         0.0364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2178
_reflns_number_total             2416
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00340_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'N/A' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4347556
_shelx_estimated_absorpt_t_min   0.6328
_shelx_estimated_absorpt_t_max   0.7456
_shelxl_version_number           2014-3
_shelx_res_checksum              38734
_shelx_hkl_checksum              53723