Tuning N-donor coordination and assembly structures in uranyl compounds of carboxylate ligands with divergent vinyl pyridine groups
Song, Meng-ran; Wu, Qun-yan; Jin, Wei; Huang, Zhi-wei; Hu, Kong-qiu; Yuan, Li-yong; Wen, Wei; Shi, Wei-qun; Mei, Lei; CrystEngComm 27 (2025) 5603–5612; doi:10.1039/D5CE00556F

data_7250688
_publ_section_title
;
 Tuning N-donor coordination and assembly structures in uranyl compounds
 of carboxylate ligands with divergent vinyl pyridine groups
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              5603
_journal_page_last               5612
_journal_paper_doi               10.1039/D5CE00556F
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C15 H13 N3 O10 U'
_chemical_formula_sum            'C15 H13 N3 O10 U'
_chemical_formula_weight         633.31
_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_date             2025-04-03
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-07-07 deposited with the CCDC.	2025-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                78.599(6)
_cell_angle_beta                 83.835(6)
_cell_angle_gamma                82.331(7)
_cell_formula_units_Z            2
_cell_length_a                   9.1929(14)
_cell_length_b                   9.9213(15)
_cell_length_c                   10.3415(14)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.89
_cell_volume                     913.1(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27400
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         3.181
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.950
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6251
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0875 before and 0.0697 after correction.
The Ratio of minimum to maximum transmission is 0.8384.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.303
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.633
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0175P)^2^+3.6686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3675
_reflns_number_total             3957
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00556f2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7250686--7250691.cif.'
_cod_database_code               7250688
_shelxl_version_number           2014-3
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11), C9(H9), C6(H6), C12(H12), C14(H14), C7(H7), C13(H13),
 C4(H4), C3(H3)
1.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_shelx_res_checksum              6967
_olex2_submission_special_instructions 'No special instructions were received'