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_7700045
_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            'C16 Cl4 Li2 Np O10'
_chemical_formula_weight         744.84
_chemical_name_systematic        'Lithium 12-crown-4 neptunyl tetrachloride'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           69
_space_group_name_Hall           '-F 2 2'
_space_group_name_H-M_alt        'F m m m'
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.115(8)
_cell_length_b                   13.371(7)
_cell_length_c                   14.838(10)
_cell_measurement_reflns_used    956
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.0
_cell_volume                     2602(3)
_computing_cell_refinement       'APEX3 (Bruker AXS, Madison WI)'
_computing_data_collection       'APEX3 (Bruker AXS, Madison WI)'
_computing_data_reduction        'APEX3 (Bruker AXS, Madison WI)'
_computing_molecular_graphics    'CrystalMaker X'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'APEX3 (Bruker AXS, Madison WI)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Quest'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0191
_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       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11439
_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         26.442
_diffrn_reflns_theta_min         2.572
_diffrn_source                   'microfocus X-ray'
_exptl_absorpt_coefficient_mu    4.447
_exptl_absorpt_correction_T_max  0.4990
_exptl_absorpt_correction_T_min  0.3800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SCALE
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_description       blade
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.259
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0733P)^2^+109.0648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                766
_reflns_number_total             766
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01753d2.cif
_cod_data_source_block           fmmm_betterscale_a
_cod_depositor_comments
'Adding full bibliography for 7700045--7700047.cif.'
_cod_database_code               7700045
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details   'strong scatterer'
_shelx_res_checksum              83045