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_7250689
_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         'C38 H30 N4 O18 U2, 2(C2 H3 N)'
_chemical_formula_sum            'C42 H36 N6 O18 U2'
_chemical_formula_weight         1388.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                90
_cell_angle_beta                 119.4020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.6995(14)
_cell_length_b                   9.0816(4)
_cell_length_c                   19.7705(10)
_cell_measurement_reflns_used    5050
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.84
_cell_volume                     4489.2(4)
_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)'
_diffrn_ambient_temperature      293.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.1089
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32926
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         2.479
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.289
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6358
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0808 before and 0.0724 after correction.
The Ratio of minimum to maximum transmission is 0.8527.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_description       block
_exptl_crystal_F_000             2632
_refine_diff_density_max         0.778
_refine_diff_density_min         -1.778
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5159
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+47.9806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3612
_reflns_number_total             5159
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00556f2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7250686--7250691.cif.'
_cod_database_code               7250689
_shelxl_version_number           2014-3
_olex2_refinement_description
;
1. Restrained distances
 C17-C19
 1.39 with sigma of 0.01
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C4(H4), C3(H3), C11(H11), C9(H9), C18(H18), C6(H6), C13(H13),
 C19(H19), C14(H14), C12(H12)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C20(H20A,H20B,H20C)
;
_shelx_res_checksum              31479
_olex2_submission_special_instructions 'No special instructions were received'