The lithium‒water configuration encapsulated by uranyl peroxide cage cluster U24
Traustason, H.; Aksenov, S. M.; Burns, P. C.; CrystEngComm 21 (2019) 390–; doi:10.1039/C8CE01774C

data_7231917
_publ_section_title
;
 The lithium--water configuration encapsulated by uranyl peroxide cage
 cluster U24
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              390
_journal_paper_doi               10.1039/C8CE01774C
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'Li O U'
_chemical_formula_weight         260.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-12 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                103.4178(15)
_cell_angle_beta                 99.2516(15)
_cell_angle_gamma                95.3487(15)
_cell_formula_units_Z            1
_cell_length_a                   19.278(2)
_cell_length_b                   30.847(4)
_cell_length_c                   31.788(4)
_cell_measurement_temperature    293(2)
_cell_volume                     17980(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_wavelength     1.5478
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            215045
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        68.230
_diffrn_reflns_theta_max         89.870
_diffrn_reflns_theta_min         1.806
_exptl_absorpt_coefficient_mu    0.625
_exptl_crystal_density_diffrn    0.024
_exptl_crystal_F_000             103
_refine_diff_density_max         6.600
_refine_diff_density_min         -3.116
_refine_diff_density_rms         0.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2141
_refine_ls_number_reflns         80745
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.313
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1625
_reflns_Friedel_coverage         0.000
_reflns_number_gt                60593
_reflns_number_total             80745
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01774c1.cif
_cod_data_source_block           finalu24
_cod_depositor_comments          'Adding full bibliography for 7231917.cif.'
_cod_database_code               7231917
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              41155