X-ray crystallographic and computational studies of quaternary ammonium chloride salt complexes with uranyl-salophen compounds.
Saccone, Marco; Valkonen, Arto; Rissanen, Kari; Cametti, Massimo; Dalton transactions (Cambridge, England : 2003) 54 (2025) 15043–15054; doi:10.1039/d5dt01115a

data_7719076
_publ_section_title
;
 X-ray crystallographic and computational studies of quaternary ammonium
 chloride salt complexes with uranyl-salophen compounds.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15043
_journal_page_last               15054
_journal_paper_doi               10.1039/d5dt01115a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C34 H26 Cl N2 O6 U, C10 H24 N, C3 H6 O'
_chemical_formula_sum            'C47 H56 Cl N3 O7 U'
_chemical_formula_weight         1048.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-06-15 deposited with the CCDC.	2025-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   20.7799(3)
_cell_length_c                   15.5557(2)
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_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_cell_volume                     4600.41(11)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
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_computing_molecular_graphics    SHELXL-2018/3
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_diffrn_ambient_temperature      123(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-Nonius Kappa CCD with APEXII detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_limit_k_max       24
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            61887
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         1.943
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.638
_exptl_absorpt_correction_T_max  0.7123
_exptl_absorpt_correction_T_min  0.5297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker, 2012)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       plate
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8324
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0156P)^2^+13.1166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6597
_reflns_number_total             8324
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01115a2.cif
_cod_data_source_block           '[DMDBA][1-Cl]'
_cod_depositor_comments
'Adding full bibliography for 7719076--7719077.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719076
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.530
_shelx_estimated_absorpt_t_max   0.712
_shelx_res_checksum              20464
_shelx_hkl_checksum              97906