Targeting complex plutonium oxides by combining crystal chemical reasoning with density-functional theory calculations: the quaternary plutonium oxide Cs<sub>2</sub>PuSi<sub>6</sub>O<sub>15</sub>.
Pace, Kristen A.; Klepov, Vladislav V.; Christian, Matthew S.; Morrison, Gregory; Deason, Travis K.; Kutahyali Aslani, Ceren; Besmann, Theodore M.; Diprete, David P.; Amoroso, Jake W.; Zur Loye, Hans-Conrad; Chemical communications (Cambridge, England) 56 (2020) 9501–9504; doi:10.1039/d0cc02674c

data_7126894
_publ_section_title
;
 Targeting complex plutonium oxides by combining crystal chemical
 reasoning with density-functional theory calculations: the quaternary
 plutonium oxide Cs<sub>2</sub>PuSi<sub>6</sub>O<sub>15</sub>.
;
_journal_issue                   66
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9501
_journal_page_last               9504
_journal_paper_doi               10.1039/d0cc02674c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         '0.25(Cs8 O60 Pu4 Si24)'
_chemical_formula_sum            'Cs2 O15 Pu Si6'
_chemical_formula_weight         916.36
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_audit_creation_date             2019-10-11
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2020-03-31 deposited with the CCDC.	2020-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2502(2)
_cell_length_b                   16.1726(4)
_cell_length_c                   13.4121(3)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.52
_cell_volume                     1572.63(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      303.28
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52598
_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         28.296
_diffrn_reflns_theta_min         2.519
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.286
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.2161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1453 before and 0.0513 after correction.
The Ratio of minimum to maximum transmission is 0.8226.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    3.870
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.528
_refine_diff_density_min         -1.833
_refine_diff_density_rms         0.254
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2103
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+61.9534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0651
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2090
_reflns_number_total             2103
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc02674c2.cif
_cod_data_source_block           kap1116a_1
_cod_depositor_comments
'Adding full bibliography for 7126894--7126895.cif.'
_cod_database_code               7126894
_shelx_estimated_absorpt_t_max   0.913
_shelx_estimated_absorpt_t_min   0.654
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.52(4) 0.48(4)
2. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: Cs1(0.375) Cs3(0.25) Cs4(0.25) Cs2(0.125)
;
_shelx_res_checksum              57861
_shelx_hkl_checksum              97152
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'