The role of 1-ethyl-3-methylimidazolium diethyl phosphate ionic liquid in uranyl phosphate compounds
Kohlgruber, Tsuyoshi A.; Mackley, Stephanie A.; Bo, Fabrice Dal; Aksenov, Sergey M.; Burns, Peter C.; Journal of Solid State Chemistry 279 (2019) 120938–; doi:10.1016/j.jssc.2019.120938

data_1561661
_publ_section_title
;
 The role of 1-ethyl-3-methylimidazolium diethyl phosphate ionic liquid in
 uranyl phosphate compounds
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              120938
_journal_paper_doi               10.1016/j.jssc.2019.120938
_journal_volume                  279
_journal_year                    2019
_chemical_formula_sum            'C18 H41 N4 O22 P3 U2'
_chemical_formula_weight         1234.52
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                91.197(4)
_cell_angle_beta                 102.993(4)
_cell_angle_gamma                102.625(4)
_cell_formula_units_Z            2
_cell_length_a                   9.316(3)
_cell_length_b                   11.890(4)
_cell_length_c                   18.477(7)
_cell_measurement_reflns_used    5265
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.27
_cell_volume                     1940.7(12)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_molecular_graphics    'Bruker XP (Bruker, 2015)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'combination of \w and \f-scans '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23691
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.016
_diffrn_reflns_theta_min         1.134
_diffrn_source                   'Incoatec micro-focus'
_exptl_absorpt_coefficient_mu    8.538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.112
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   0.7458
_exptl_transmission_factor_min   0.4762
_refine_diff_density_max         1.634
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         9406
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0372P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1075
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5578
_reflns_number_total             9406
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            chain2_final.cif
_cod_data_source_block           try1
_cod_original_cell_volume        1940.9(12)
_cod_database_code               1561661
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.468
_shelx_estimated_absorpt_t_max   0.883
_diffrn_source_monochromator     'MONTEL Multi-layer'
_shelx_res_checksum              68037
_shelx_hkl_checksum              2504