Actinyl-cation interactions: experimental and theoretical assessment of [Np(vi)O<sub>2</sub>Cl<sub>4</sub>]<sup>2-</sup> and [U(vi)O<sub>2</sub>Cl<sub>4</sub>]<sup>2-</sup> systems.
Bjorklund, Jennifer L.; Pyrch, Mikaela M.; Basile, Madeline C.; Mason, Sara E.; Forbes, Tori Z.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8861–8871; doi:10.1039/c9dt01753d

data_7700046
_publ_section_title
;
 Actinyl-cation interactions: experimental and theoretical assessment of
 [Np(vi)O<sub>2</sub>Cl<sub>4</sub>]<sup>2-</sup> and
 [U(vi)O<sub>2</sub>Cl<sub>4</sub>]<sup>2-</sup> systems.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8861
_journal_page_last               8871
_journal_paper_doi               10.1039/c9dt01753d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C24 H52 Cl4 Na2 Np O16'
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-25 deposited with the CCDC.    2019-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measurement_device_type  'Bruker Diffrac'
_diffrn_measurement_method       'phi scans'
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_exptl_absorpt_correction_T_max  0.7457
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_exptl_absorpt_correction_type   semiempirical
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_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0204
_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^)+(0.0076P)^2^+2.2073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0468
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_reflns_number_gt                3972
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01753d2.cif
_cod_data_source_block           P21n
_cod_depositor_comments
'Adding full bibliography for 7700045--7700047.cif.'
_cod_original_cell_volume        1888.2(7)
_cod_database_code               7700046
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