Complexation of uranyl(vi) with succinimidedioxime in comparison with glutarimidedioxime
Liu, Tingting; Lan, Youshi; Liu, Qian; Ma, Fuqiu; Xue, Yun; Yang, Suliang; Tian, Guoxin; New Journal of Chemistry 46 (2022) 8053–8061; doi:10.1039/D2NJ00662F

data_7061414
_publ_section_title
;
 Complexation of uranyl(vi) with succinimidedioxime in comparison with
 glutarimidedioxime
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8053
_journal_page_last               8061
_journal_paper_doi               10.1039/D2NJ00662F
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C4 H7 N3 O2, 2(H2 O)'
_chemical_formula_sum            'C4 H11 N3 O4'
_chemical_formula_weight         165.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-11-04
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2021-10-17 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                68.842(7)
_cell_angle_beta                 87.792(5)
_cell_angle_gamma                70.083(7)
_cell_formula_units_Z            2
_cell_length_a                   6.3021(4)
_cell_length_b                   7.6960(7)
_cell_length_c                   9.4542(5)
_cell_measurement_reflns_used    1784
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      72.8070
_cell_measurement_theta_min      6.5800
_cell_volume                     400.18(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      6.00  41.00   1.00    1.00    --   41.49 -99.00 120.00   35
  2  \w     82.00 118.00   1.00    1.00    --  107.19-125.00   0.00   36
  3  \w     89.00 136.00   1.00    1.00    --  107.19 -61.00 120.00   47
  4  \w     82.00 107.00   1.00    1.00    --  107.19 -94.00 150.00   25
  5  \w     61.00 108.00   1.00    1.00    --  107.19 -94.00  90.00   47
  6  \w     83.00 132.00   1.00    1.00    --  107.19 -45.00 -30.00   49
  7  \w     99.00 139.00   1.00    1.00    --  107.19 -77.00-120.00   40
  8  \w     47.00  91.00   1.00    1.00    --   41.49-125.00-150.00   44
  9  \w     51.00  83.00   1.00    1.00    --  107.19 -77.00-120.00   32
 10  \w     49.00  79.00   1.00    1.00    --  107.19 -45.00 -30.00   30
 11  \w     36.00  80.00   1.00    1.00    --  107.19-125.00   0.00   44
 12  \w     49.00  78.00   1.00    1.00    --  107.19 -61.00 120.00   29
 13  \w     30.00  56.00   1.00    1.00    --  107.19 -94.00 150.00   26
 14  \w     83.00 177.00   1.00    1.00    --  107.19  30.00 150.00   94
 15  \w     84.00 168.00   1.00    1.00    --  107.19  45.00  60.00   84
 16  \w     98.00 125.00   1.00    1.00    --  107.19  45.00 -60.00   27
 17  \w     81.00 145.00   1.00    1.00    --  107.19  45.00-150.00   64
 18  \w    140.00 165.00   1.00    1.00    --  107.19 125.00-180.00   25
 19  \w      1.00  35.00   1.00    1.00    --   41.49 -99.00-150.00   34
 20  \w   -112.00 -10.00   1.00    1.00    --  -41.49 -77.00   0.00  102
 21  \w   -116.00 -32.00   1.00    1.00    --  -41.49 -37.00-120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1971218000
_diffrn_orient_matrix_UB_12      -0.1974937000
_diffrn_orient_matrix_UB_13      0.0782344000
_diffrn_orient_matrix_UB_21      -0.1593490000
_diffrn_orient_matrix_UB_22      -0.1159854000
_diffrn_orient_matrix_UB_23      0.0068671000
_diffrn_orient_matrix_UB_31      0.0631355000
_diffrn_orient_matrix_UB_32      -0.0086124000
_diffrn_orient_matrix_UB_33      -0.1569972000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2433
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.915
_diffrn_reflns_theta_min         5.040
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.6a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       block
_exptl_crystal_F_000             176
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+0.0720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1417
_reflns_number_total             1537
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00662f2.cif
_cod_data_source_block           20161104b
_cod_depositor_comments          'Adding full bibliography for 7061414.cif.'
_cod_original_cell_volume        400.18(5)
_cod_database_code               7061414
_chemical_oxdiff_formula         c1h1n1o1
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O3(H3C,H3D), O4(H4A)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2B,H2C), C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2A)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_shelx_res_checksum              50207
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.343
_oxdiff_exptl_absorpt_empirical_full_min 0.492