Effects of ionic liquid media on the cation selectivity of uranyl structural units in five new compounds produced using the ionothermal technique
Wylie, E. M.; Smith, P. A.; Peruski, K. M.; Smith, J. S.; Dustin, M. K.; Burns, P. C.; CrystEngComm 16 (2014) 7236–; doi:10.1039/C4CE00270A

data_7217155
_publ_section_title
;
 Effects of ionic liquid media on the cation selectivity of uranyl
 structural units in five new compounds produced using the ionothermal
 technique
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              7236
_journal_paper_doi               10.1039/C4CE00270A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'O28 P4 U5, 0.5(C8 N4), 3(O)'
_chemical_formula_structural     (C4H7N2)((UO2)5(PO4)3(HPO4)(H2O)2)3H2O
_chemical_formula_sum            'C4 N2 O31 P4 U5'
_chemical_formula_weight         1886.09
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.2110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5152(9)
_cell_length_b                   33.144(3)
_cell_length_c                   9.6569(10)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.09
_cell_volume                     3040.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER AXS Apex-2 CCD-4k'
_diffrn_measurement_method       'phi-omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            30943
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    27.146
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3903
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             3480
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.930
_refine_diff_density_min         -2.577
_refine_diff_density_rms         0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         6967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                5093
_reflns_number_total             6967
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00270a2.cif
_cod_data_source_block           p21n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7217155