Relativistic DFT and experimental studies of mono- and bis-actinyl complexes of an expanded Schiff-base polypyrrole macrocycle.
Zheng, Xiu-Jun; Bell, Nicola L.; Stevens, Charlotte J.; Zhong, Yu-Xi; Schreckenbach, Georg; Arnold, Polly L.; Love, Jason B.; Pan, Qing-Jiang; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15910–15921; doi:10.1039/c6dt01625a

data_7039729
_publ_section_title
;
 Relativistic DFT and experimental studies of mono- and bis-actinyl
 complexes of an expanded Schiff-base polypyrrole macrocycle.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15910
_journal_page_last               15921
_journal_paper_doi               10.1039/c6dt01625a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C70 H74 N8 O5 U'
_chemical_formula_weight         1345.41
_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
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_audit_update_record
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2016-06-13 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                77.0500(10)
_cell_angle_beta                 80.0690(10)
_cell_angle_gamma                71.2380(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1947(2)
_cell_length_b                   13.7113(2)
_cell_length_c                   22.6712(3)
_cell_measurement_reflns_used    29618
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.4440
_cell_measurement_theta_min      3.5740
_cell_volume                     3477.26(9)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Mercury 2015'
_computing_publication_material  POV-Ray
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.1042
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15937
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.070
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.440
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       'yellow block'
_exptl_crystal_F_000             1346
_exptl_crystal_size_max          0.8661
_exptl_crystal_size_mid          0.2240
_exptl_crystal_size_min          0.1574
_platon_squeeze_details
;
Approximately Two THF molecules per unit cell removed using the SQUEEZE function
;
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         15937
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+3.7455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14537
_reflns_number_total             15937
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01625a2.cif
_cod_data_source_block           M-thfUVI
_cod_depositor_comments
'Adding full bibliography for 7039727--7039729.cif.'
_cod_database_code               7039729
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              63808