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_7250686
_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         'C14 H11 N O5 U'
_chemical_formula_sum            'C14 H11 N O5 U'
_chemical_formula_weight         511.27
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P -2ac -2n'
_space_group_name_H-M_alt        'P n 21 a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-07-02
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-07-07 deposited with the CCDC.	2025-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4393(4)
_cell_length_b                   9.9752(6)
_cell_length_c                   16.3986(8)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.22
_cell_volume                     1380.49(13)
_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  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_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  0.0300
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10189
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         3.397
_exptl_absorpt_coefficient_mu    11.778
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3785
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1214 before and 0.0618 after correction.
The Ratio of minimum to maximum transmission is 0.5076.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    2.460
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_refine_diff_density_max         0.888
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.288(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3019
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0186
_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^)+(0.0106P)^2^+0.4597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0413
_refine_ls_wR_factor_ref         0.0422
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                2829
_reflns_number_total             3019
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00556f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7250686--7250691.cif.'
_cod_database_code               7250686
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.712(11)
 0.288(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Riding coordinates:
 O5(H5)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C3(H3), C6(H6), C7(H7), C4(H4), C14(H14), C11(H11), C9(H9), C12(H12),
 C13(H13)
;
_shelx_res_checksum              83942
_olex2_submission_special_instructions 'No special instructions were received'