X-Ray crystallographic and computational study on uranyl-salophen complexes bearing nitro groups.
Valkonen, Arto; Lombardo, Giuseppe M.; Rissanen, Kari; Punzo, Francesco; Cametti, Massimo; Dalton transactions (Cambridge, England : 2003) 46 (2017) 5240–5249; doi:10.1039/c6dt04773d

data_7042534
_publ_section_title
;
 X-Ray crystallographic and computational study on uranyl-salophen
 complexes bearing nitro groups.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5240
_journal_page_last               5249
_journal_paper_doi               10.1039/c6dt04773d
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         '2(C28 H19 N3 O7 U), C3 H6 O, 2(H2 O)'
_chemical_formula_sum            'C59 H48 N6 O17 U2'
_chemical_formula_weight         1589.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2016-12-01 deposited with the CCDC.
2017-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                73.370(2)
_cell_angle_beta                 66.535(2)
_cell_angle_gamma                83.915(2)
_cell_formula_units_Z            1
_cell_length_a                   11.6878(3)
_cell_length_b                   12.1737(3)
_cell_length_c                   12.4532(4)
_cell_measurement_reflns_used    31463
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_cell_volume                     1557.31(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker, 2004)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    SHELXL-2016/4
_computing_publication_material  SHELXL-2016/4
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SIR-2002 (Burla, et al., 2003)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius Kappa CCD with APEXII detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20447
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         2.569
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.264
_exptl_absorpt_correction_T_max  0.8581
_exptl_absorpt_correction_T_min  0.2273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_description       plate
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5620
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0212P)^2^+4.8802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0710
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5046
_reflns_number_total             5620
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04773d2.cif
_cod_data_source_block           5_H2O
_cod_depositor_comments
'Adding full bibliography for 7042530--7042535.cif.'
_cod_database_code               7042534
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.227
_shelx_estimated_absorpt_t_max   0.858
_shelx_res_checksum              79263
_shelx_fab_checksum              1290