Benzoquinonoid-bridged dinuclear actinide complexes
Hohloch, Stephan; Pankhurst, James R.; Jaekel, Esther E.; Parker, Bernard F.; Lussier, Daniel J.; Garner, Mary E.; Booth, Corwin H.; Love, Jason B.; Arnold, John; Dalton Trans.  (2017) –; doi:10.1039/C7DT02728A

data_7044022
_publ_section_title
;
 Benzoquinonoid-bridged dinuclear actinide complexes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02728A
_journal_year                    2017
_chemical_formula_sum            'C31 H44 I N7 O2.5 U'
_chemical_formula_weight         919.66
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-10 deposited with the CCDC.
2017-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.085(2)
_cell_angle_beta                 104.405(2)
_cell_angle_gamma                90.472(2)
_cell_formula_units_Z            4
_cell_length_a                   12.6307(6)
_cell_length_b                   14.3188(6)
_cell_length_c                   18.4904(8)
_cell_measurement_reflns_used    11675
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      1.14
_cell_volume                     3238.8(3)
_computing_cell_refinement       'Bruker Apex III suite, 2016'
_computing_data_collection       'Bruker Apex III suite, 2016'
_computing_data_reduction        'Bruker Apex III suite, 2016'
_computing_molecular_graphics    'Diamond 3D'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    shelXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Quazar'
_diffrn_measurement_method       'omega phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.1042
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            75321
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.227
_diffrn_reflns_theta_min         1.137
_exptl_absorpt_coefficient_mu    6.006
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.519
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         17397
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0422P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11675
_reflns_number_total             17397
_reflns_threshold_expression     'I > 2\s(I)'
_cod_depositor_comments
;

2017-10-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C62 H88 I2 N14 O5 U2'
_cod_original_formula_weight         1839.32
_cod_original_formula_units_Z            2
_cod_data_source_file            c7dt02728a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_database_code               7044022
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              74127