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_7109481
_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         'C42 H32 N6 O6 U, 2(C5 H5 N)'
_chemical_formula_sum            'C52 H42 N8 O6 U'
_chemical_formula_weight         1112.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 93.824(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.8356(11)
_cell_length_b                   9.0753(6)
_cell_length_c                   14.9922(10)
_cell_measurement_reflns_used    359
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      57.48
_cell_measurement_theta_min      2.63
_cell_volume                     2285.5(3)
_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 0.743
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.743
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            17768
_diffrn_reflns_point_group_measured_fraction_full 0.743
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         57.703
_diffrn_reflns_theta_min         2.630
_diffrn_source                   'micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    10.493
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+1.6937P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2715
_reflns_number_total             3065
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc43358g.txt
_cod_data_source_block           Rebek1006
_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               7109481
_shelx_estimated_absorpt_t_min   0.153
_shelx_estimated_absorpt_t_max   0.403