Detailed characterization of dioxouranium(vi) complexes with a symmetrical tetradentate N<sub>2</sub>O<sub>2</sub>-benzil bis(isonicotinoyl hydrazone) ligand.
Sethi, Sipun; Panigrahi, Rachita; Paul, Avijit Kumar; Mallik, Bhabani S.; Parhi, Purnendu; Das, Pradeep Kumar; Behera, Nabakrushna; Dalton transactions (Cambridge, England : 2003) 49 (2020) 10603–10612; doi:10.1039/d0dt02014a

data_7704930
_publ_section_title
;
 Detailed characterization of dioxouranium(vi) complexes with a
 symmetrical tetradentate N<sub>2</sub>O<sub>2</sub>-benzil
 bis(isonicotinoyl hydrazone) ligand.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10603
_journal_page_last               10612
_journal_paper_doi               10.1039/d0dt02014a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C29 H25 N7 O5 U'
_chemical_formula_weight         789.59
_chemical_name_common            'Uranyl derivative'
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-06 deposited with the CCDC.	2020-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                72.9850(10)
_cell_angle_beta                 79.2160(10)
_cell_angle_gamma                66.5780(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8264(4)
_cell_length_b                   11.7605(4)
_cell_length_c                   12.8454(4)
_cell_measurement_reflns_used    19280
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.000
_cell_measurement_theta_min      3.308
_cell_volume                     1430.39(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19280
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.308
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2015)'
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_description       'Rod like'
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.503
_exptl_transmission_factor_min   0.346
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.0048(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0376P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0638
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5118
_reflns_number_total             5593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02014a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 7704930.cif.

 Adding full bibliography for 7704930.cif.
;
_cod_database_code               7704930
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.297
_shelx_estimated_absorpt_t_max   0.547
_shelx_res_checksum              36556
_shelx_hkl_checksum              66691