Uranyl-salophen based ditopic receptors for the recognition of quaternary ammonium halides
Cametti, Massimo; Nissinen, Maija; Cort, Antonella Dalla; Mandolini, Luigi; Rissanen, Kari; Chemical Communications  (2003) 2420–; doi:10.1039/b307849c

data_7113830
_publ_section_title
;
 Uranyl-salophen based ditopic receptors for the recognition of quaternary
 ammonium halides
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              2420
_journal_paper_doi               10.1039/b307849c
_journal_year                    2003
_chemical_formula_moiety         'C34 H26 Cl N2 O6 U * C16 H36 N'
_chemical_formula_sum            'C50 H62 Cl N3 O6 U'
_chemical_formula_weight         1074.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.6846(3)
_cell_angle_beta                 104.4632(3)
_cell_angle_gamma                91.9727(3)
_cell_formula_units_Z            4
_cell_length_a                   13.3226(1)
_cell_length_b                   18.2936(1)
_cell_length_c                   20.3692(2)
_cell_measurement_temperature    173.0(2)
_cell_volume                     4783.22(7)
_computing_cell_refinement       denzo-smn
_computing_data_collection       collect
_computing_data_reduction        denzo-smn
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    shelxs-97
_diffrn_ambient_temperature      173.0(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'nonius kappa ccd'
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56033
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    3.499
_exptl_absorpt_correction_T_max  0.3350
_exptl_absorpt_correction_T_min  0.2736
_exptl_absorpt_correction_type   platmulabs
_exptl_absorpt_process_details
'R. H. Blessing, Acta Crystallogr.A 1995, 51, 33'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1107
_refine_ls_number_reflns         23316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0109P)^2^+7.1894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                17779
_reflns_number_total             23316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307849c.txt
_cod_data_source_block           2(2)*TBACl(2)
_cod_original_cell_volume        4783.22(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C50 H62 Cl1 N3 O6 U'
_cod_database_code               7113830