Schiff base thorium(iv) and uranium(iv) chloro complexes: synthesis, substitution and oxidation chemistry.
Stobbe, Brian C.; Powell, Douglas R.; Thomson, Robert K.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 4888–4892; doi:10.1039/c7dt00580f

data_7042600
_publ_section_title
;
 Schiff base thorium(iv) and uranium(iv) chloro complexes: synthesis,
 substitution and oxidation chemistry.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4888
_journal_page_last               4892
_journal_paper_doi               10.1039/c7dt00580f
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C29 H33 N3 O6 U, C D Cl3'
_chemical_formula_sum            'C30 H33 Cl3 D N3 O6 U'
_chemical_formula_weight         877.99
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-16 deposited with the CCDC.
2017-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.694(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.313(4)
_cell_length_b                   9.2102(13)
_cell_length_c                   26.618(4)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      2.30
_cell_volume                     6635.7(17)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'Mercury (CCDC, 2016)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            76032
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.359
_diffrn_reflns_theta_min         1.505
_exptl_absorpt_coefficient_mu    5.179
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015c)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       plate
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.579
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8293
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0611P)^2^+9.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1016
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6454
_reflns_number_total             8293
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00580f2.cif
_cod_data_source_block           16038
_cod_depositor_comments
'Adding full bibliography for 7042596--7042600.cif.'
_cod_database_code               7042600
_shelx_estimated_absorpt_t_min   0.297
_shelx_estimated_absorpt_t_max   0.860
_shelx_res_checksum              27618