Binding of oxime group to uranyl ion.
Tsantis, Sokratis T.; Zagoraiou, Eirini; Savvidou, Aikaterini; Raptopoulou, Catherine P.; Psycharis, Vassilis; Szyrwiel, Lukasz; Hołyńska, Małgorzata; Perlepes, Spyros P.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 9307–9319; doi:10.1039/c6dt01293k

data_7039240
_publ_section_title
;
 Binding of oxime group to uranyl ion.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9307
_journal_page_last               9319
_journal_paper_doi               10.1039/c6dt01293k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C34 H52 N10 O22 U3'
_chemical_formula_weight         1666.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-04-22 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                93.5290(10)
_cell_angle_beta                 100.2610(10)
_cell_angle_gamma                95.3940(10)
_cell_formula_units_Z            1
_cell_length_a                   8.5148(2)
_cell_length_b                   10.3208(2)
_cell_length_c                   14.4390(3)
_cell_measurement_reflns_used    28291
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      71.89
_cell_measurement_theta_min      6.64
_cell_volume                     1239.09(5)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_molecular_graphics    'Diamond ver.3.1'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       '\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.874
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29005
_diffrn_reflns_point_group_measured_fraction_full 0.874
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         64.962
_diffrn_reflns_theta_min         6.645
_exptl_absorpt_coefficient_mu    28.045
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.059
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.234
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.894
_refine_diff_density_min         -2.928
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0596P)^2^+3.4544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1087
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3740
_reflns_number_total             3924
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01293k2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7039239--7039242.cif.'
_cod_database_code               7039240
_shelxl_version_number           2014/6
_shelx_res_checksum              63239