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_7217399
_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         'C28 H28 O15 S4 U, 2(C5 H6 N)'
_chemical_formula_sum            'C38 H40 N2 O15 S4 U'
_chemical_formula_weight         1130.99
_chemical_name_systematic        C38H40N2O15S4U
_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                 112.1900(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3917(15)
_cell_length_b                   36.745(4)
_cell_length_c                   10.2457(12)
_cell_measurement_temperature    100(2)
_cell_volume                     4319.7(9)
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'APEX2 (Bruker, 2007)'
_computing_molecular_graphics    'CrystalMaker (2014)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(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  0.0715
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            46962
_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         26.370
_diffrn_reflns_theta_min         1.775
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.020
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2012'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       'Rectangular Prism'
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         8837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0231P)^2^+3.0883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6990
_reflns_number_total             8837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_duplicate_entry             7216549
_cod_data_source_file            c4ce00512k2.cif
_cod_data_source_block           p21cb_a
_cod_database_code               7217399
_shelxl_version_number           2013-4
_shelx_res_checksum              74445
_shelx_hkl_checksum              99958