Harnessing uranyl oxo atoms via halogen bonding interactions in molecular uranyl materials featuring 2,5-diiodobenzoic acid and N-donor capping ligands
Carter, Korey P.; Kalaj, Mark; Cahill, Christopher L.; Inorganic Chemistry Frontiers 4 (2017) 65–; doi:10.1039/C6QI00352D

data_4349548
_publ_section_title
;
 Harnessing uranyl oxo atoms via halogen bonding interactions in molecular
 uranyl materials featuring 2,5-diiodobenzoic acid and N-donor capping
 ligands
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              65
_journal_paper_doi               10.1039/C6QI00352D
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C26 H14 I4 N2 O6 U'
_chemical_formula_weight         1196.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-08-25 deposited with the CCDC.
2016-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.772(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.2039(10)
_cell_length_b                   10.5773(5)
_cell_length_c                   28.8136(14)
_cell_measurement_reflns_used    57468
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.787
_cell_measurement_theta_min      4.404
_cell_volume                     5811.9(5)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Gualardi, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            55772
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.445
_diffrn_reflns_theta_min         1.211
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.878
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6140
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.734
_exptl_crystal_description       Rod
_exptl_crystal_F_000             4288
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.683
_refine_diff_density_min         -2.089
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         13238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0244P)^2^+7.8368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9598
_reflns_number_total             13238
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6qi00352d2.cif
_cod_data_source_block           Complex_3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4349548
_shelxl_version_number           2014-1
_shelx_res_checksum              11549
_shelx_hkl_checksum              16533