Uranyl ion coordination with rigid aromatic carboxylates and structural characterization of their complexes
Aaron C. Sather; Orion B. Berryman; Curtis E. Moore; Julius Rebek; Chem.Commun. 49 (2013) 6379–; doi:10.1039/c3cc43358g

data_7109482
_publ_section_title
;
 Uranyl ion coordination with rigid aromatic carboxylates and structural
 characterization of their complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              6379
_journal_paper_doi               10.1039/c3cc43358g
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'C72 H51 O11 U, 1.5(C5 H10), 2.5(C H2 Cl2), C6 H16 N'
_chemical_formula_sum            'C88 H87 Cl5 N O11 U'
_chemical_formula_weight         1749.86
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 109.593(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6677(9)
_cell_length_b                   18.8428(9)
_cell_length_c                   22.6324(10)
_cell_measurement_reflns_used    7253
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.43
_cell_measurement_theta_min      2.73
_cell_volume                     7901.8(6)
_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-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_unetI/netI     0.0950
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            64835
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.422
_diffrn_reflns_theta_min         2.738
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.285
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             3548
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.112
_refine_diff_density_max         1.222
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     949
_refine_ls_number_reflns         16177
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+9.4494P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1028
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10896
_reflns_number_total             16177
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc43358g.txt
_cod_data_source_block           RebekAS1
_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_database_code               7109482
_shelx_estimated_absorpt_t_min   0.721
_shelx_estimated_absorpt_t_max   0.784