Uranyl sequestration: synthesis and structural characterization of uranyl complexes with a tetradentate methylterephthalamide ligand
Chengbao Ni; David K. Shuh; Kenneth N. Raymond; Chem.Commun. 47 (2011) 6392–; doi:10.1039/c1cc11329a

data_7106458
_publ_section_title
;
 Uranyl sequestration: synthesis and structural characterization of uranyl
 complexes with a tetradentate methylterephthalamide ligand
;
_journal_name_full               Chem.Commun.
_journal_page_first              6392
_journal_paper_doi               10.1039/c1cc11329a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
'C88 H88 N16 O44 U4, 8(C4 H12 N), 10.56(C H4 O), 2.4(H2O)'
_chemical_formula_sum            'C130.56 H231.04 N24 O56.86 U4'
_chemical_formula_weight         3993.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.576(4)
_cell_length_b                   30.576(4)
_cell_length_c                   45.263(6)
_cell_measurement_reflns_used    9192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.29
_cell_volume                     42316(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            179300
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    3.124
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/2 (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             16192
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         2.346
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         9701
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0853P)^2^+495.7256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1785
_reflns_number_gt                7219
_reflns_number_total             9701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11329a.txt
_cod_data_source_block           Tetramer
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        42316(8)
_cod_original_sg_symbol_H-M      'I 4(1)/acd'
_cod_database_code               7106458