Synthesis, structural analysis, and supramolecular assembly of a series of in situ generated uranyl‒peroxide complexes with functionalized 2,2′-bipyridine and varied carboxylic acid ligands
Ridenour, J. August; Cahill, Christopher L.; New Journal of Chemistry 42 (2018) 1816–; doi:10.1039/C7NJ03828C

data_7056860
_publ_section_title
;
 Synthesis, structural analysis, and supramolecular assembly of a series
 of in situ generated uranyl--peroxide complexes with functionalized
 2,2&#x2032;-bipyridine and varied carboxylic acid ligands
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1816
_journal_paper_doi               10.1039/C7NJ03828C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C38 H28 Br4 N4 O14 U2'
_chemical_formula_weight         1560.34
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-06 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                95.865(5)
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_cell_angle_gamma                116.297(3)
_cell_formula_units_Z            1
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_cell_length_b                   10.766(5)
_cell_length_c                   11.350(4)
_cell_measurement_reflns_used    6789
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      2.27
_cell_volume                     1077.2(8)
_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-2014/7 (Sheldrick, 2014)'
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_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_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  0.0286
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15792
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_min         1.920
_diffrn_source                   Siemens
_exptl_absorpt_coefficient_mu    11.288
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (2015)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.405
_exptl_crystal_description       Plate
_exptl_crystal_F_000             720
_exptl_crystal_recrystallization_method 'Methanol:Acetone - Photolytic'
_exptl_crystal_size_max          0.234
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_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.547
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5792
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0325
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+0.7332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0577
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5171
_reflns_number_total             5792
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03828c2.cif
_cod_data_source_block           compound7
_cod_depositor_comments
'Adding full bibliography for 7056854--7056861.cif.'
_cod_database_code               7056860
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              44426