Characterization of the first Peacock-Weakley polyoxometalate containing a transplutonium element: curium bis-pentatungstate [Cm(W<sub>5</sub>O<sub>18</sub>)<sub>2</sub>]<sup>9</sup>.
Colliard, Ian; Deblonde, Gauthier J.-P.; Chemical communications (Cambridge, England) 60 (2024) 5999–6002; doi:10.1039/d4cc01381f

data_7133031
_publ_section_title
;
 Characterization of the first Peacock-Weakley polyoxometalate containing
 a transplutonium element: curium bis-pentatungstate
 [Cm(W<sub>5</sub>O<sub>18</sub>)<sub>2</sub>]<sup>9</sup>.
;
_journal_issue                   47
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5999
_journal_page_last               6002
_journal_paper_doi               10.1039/d4cc01381f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'Cs6 Na3 Nd O54 W10'
_chemical_formula_sum            'Cs6 Na3 Nd O54 W10'
_chemical_formula_weight         3713.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-11 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                101.3710(10)
_cell_angle_beta                 104.4240(10)
_cell_angle_gamma                91.7010(10)
_cell_formula_units_Z            2
_cell_length_a                   11.35520(10)
_cell_length_b                   15.4905(2)
_cell_length_c                   16.9027(2)
_cell_measurement_reflns_used    27560
_cell_measurement_temperature    298
_cell_measurement_theta_max      30.4240
_cell_measurement_theta_min      3.5110
_cell_volume                     2813.17(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -69.00 -39.00   0.50    1.00    --   17.01 -38.00  30.00   60
  2  \w     33.00  60.00   0.50    1.00    --   17.01 -94.00 153.00   54
  3  \w    -27.00  -2.00   0.50    1.00    --   17.01  94.00 -95.00   50
  4  \w    -34.00  37.00   0.50    1.00    --   17.01 -38.00  30.00  142
  5  \w    -33.00  70.00   0.50    1.00    --  -18.42  38.00 -30.00  206
  6  \w     27.00  64.00   0.50    1.00    --  -18.42  19.00-180.00   74
  7  \w    -25.00  69.00   0.50    1.00    --  -18.42  19.00 -90.00  188
  8  \w    -29.00  16.00   0.50    1.00    --  -18.42  19.00-180.00   90
  9  \w     21.00  48.00   0.50    1.00    --  -18.42  19.00 -30.00   54
 10  \w    -22.00  30.00   0.50    1.00    --  -18.42  38.00  30.00  104
 11  \w     -8.00  20.00   0.50    1.00    --  -18.42  19.00 120.00   56
 12  \w    -99.00  18.00   0.50    1.00    --  -18.42 -57.00 150.00  234
 13  \w    -33.00  26.00   0.50    1.00    --  -18.42 -94.00 153.00  118
 14  \w      7.00  38.00   0.50    1.00    --  -18.42 -99.00 -30.00   62
 15  \w    -53.00 -51.50   0.50    1.00    --  -18.42  94.00 -95.00    3
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 300K'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0354950000
_diffrn_orient_matrix_UB_12      -0.0298700000
_diffrn_orient_matrix_UB_13      -0.0360406000
_diffrn_orient_matrix_UB_21      -0.0162937000
_diffrn_orient_matrix_UB_22      0.0358537000
_diffrn_orient_matrix_UB_23      -0.0197900000
_diffrn_orient_matrix_UB_31      0.0516089000
_diffrn_orient_matrix_UB_32      -0.0043463000
_diffrn_orient_matrix_UB_33      -0.0165718000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42850
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.484
_diffrn_reflns_theta_min         3.515
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    25.216
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.384
_exptl_crystal_description       plate
_exptl_crystal_F_000             3190
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.813
_refine_diff_density_min         -4.226
_refine_diff_density_rms         0.602
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         14633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0515
_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^)+(0.1006P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12497
_reflns_number_total             14633
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc01381f2.cif
_cod_data_source_block           ndw5-cs
_cod_depositor_comments
'Adding full bibliography for 7133031--7133032.cif.'
_cod_database_code               7133031
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'Nd Cs9 O50 W10'
_shelx_estimated_absorpt_t_max   0.787
_shelx_estimated_absorpt_t_min   0.787
_olex2_refinement_description
;
;
_shelx_res_checksum              9958
_shelx_hkl_checksum              30688
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 7.167
_oxdiff_exptl_absorpt_empirical_full_min 0.266