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_1561662
_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            'C8 H20 O11 P2 U'
_chemical_formula_weight         592.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 99.6447(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2005(7)
_cell_length_b                   10.1531(8)
_cell_length_c                   18.5968(14)
_cell_measurement_reflns_used    8164
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.55
_cell_measurement_theta_min      2.22
_cell_volume                     1712.6(2)
_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      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.942
_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  0.0355
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20475
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.907
_diffrn_reflns_theta_min         2.222
_diffrn_source                   'Incoatec micro-focus'
_exptl_absorpt_coefficient_mu    9.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   0.7458
_exptl_transmission_factor_min   0.6306
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0195P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0413
_refine_ls_wR_factor_ref         0.0433
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3560
_reflns_number_total             4253
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sheet3_final.cif
_cod_data_source_block           try1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1561662
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.617
_shelx_estimated_absorpt_t_max   0.868
_diffrn_source_monochromator     'MONTEL Multi-layer'
_shelx_res_checksum              64301
_shelx_hkl_checksum              74633