Ionothermal effects on low-dimensionality uranyl compounds using task specific ionic liquids
Smith, P. A.; Burns, P. C.; CrystEngComm 16 (2014) 7244–; doi:10.1039/C4CE00512K

data_7217398
_publ_section_title
;
 Ionothermal effects on low-dimensionality uranyl compounds using task
 specific ionic liquids
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              7244
_journal_paper_doi               10.1039/C4CE00512K
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C5 H11 As N O8 U'
_chemical_formula_sum            'C5 H11 As N O8 U'
_chemical_formula_weight         526.10
_chemical_name_systematic        AsC5H12NO8U
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 96.747(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1671(16)
_cell_length_b                   14.704(3)
_cell_length_c                   11.157(3)
_cell_measurement_reflns_used    105
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.30
_cell_volume                     1167.6(5)
_computing_cell_refinement       'APEX2 (Bruker 2007)'
_computing_data_collection       'APEX2 (Bruker 2007)'
_computing_data_reduction        'SADABS-2012/1 (Bruker,2012)'
_computing_molecular_graphics    'CrystalMaker 8.7 Software Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11720
_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         26.368
_diffrn_reflns_theta_min         2.302
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    16.740
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2012'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.993
_exptl_crystal_description       Needle
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.003
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0135P)^2^+3.5680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0370
_refine_ls_wR_factor_ref         0.0381
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2204
_reflns_number_total             2385
_reflns_threshold_expression     'I > 2\s(I)'
_cod_duplicate_entry             7216548
_cod_data_source_file            c4ce00512k2.cif
_cod_data_source_block           p21c_a
_cod_original_cell_volume        1167.6(4)
_cod_database_code               7217398
_shelxl_version_number           2013-4
_shelx_res_checksum              52093
_shelx_hkl_checksum              65193