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_7113829
_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_sum            'C38 H38 Cl N3 O6 U'
_chemical_formula_weight         906.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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                   19.293(3)
_cell_length_b                   19.293(3)
_cell_length_c                   19.421(4)
_cell_measurement_temperature    173(2)
_cell_volume                     7229(2)
_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(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1196
_diffrn_reflns_av_sigmaI/netI    0.0908
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16316
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    4.614
_exptl_absorpt_correction_T_max  0.4588
_exptl_absorpt_correction_T_min  0.3382
_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    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.624
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.203
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+64.4995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                5827
_reflns_number_total             6368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307849c.txt
_cod_data_source_block           2*TMACl
_cod_original_sg_symbol_H-M      I-4
_cod_database_code               7113829