Novel chiral (salen)Mn(III) complexes containing a calix[4]arene unit in 1,3-alternate conformation as catalysts for enantioselective epoxidation reactions of (Z)-aryl alkenes.
Bonaccorso, Carmela; Brancatelli, Giovanna; Ballistreri, Francesco P.; Geremia, Silvano; Pappalardo, Andrea; Tomaselli, Gaetano A.; Toscano, Rosa M.; Sciotto, Domenico; Dalton transactions (Cambridge, England : 2003) 43 (2014) 2183–2193; doi:10.1039/c3dt52550c

data_7028878
_publ_section_title
;
 Novel chiral (salen)Mn(III) complexes containing a calix[4]arene unit in
 1,3-alternate conformation as catalysts for enantioselective epoxidation
 reactions of (Z)-aryl alkenes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2183
_journal_page_last               2193
_journal_paper_doi               10.1039/c3dt52550c
_journal_volume                  43
_journal_year                    2014
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C66 H64 N2 O11 U, 2 (C2 H3 N)'
_chemical_formula_sum            'C70 H70 N4 O11 U'
_chemical_formula_weight         1381.33
_chemical_name_systematic
;
  25,27-bis-{2,2'-[(1R,2R)-(1,2-diphenyl)-1,2-ethanediyl-bis-[nitrilomethyl-
(2-hydroxy-3,1-phenylene)-oxy]]-ethoxy-N,N',O,O'}-26,28-bis-propyloxy-
calix[4]arene-1,3-alternated-aqua-dioxo-uranium acetonitrile solvate 
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 103.68(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.360(10)
_cell_length_b                   16.910(10)
_cell_length_c                   17.930(10)
_cell_measurement_temperature    100(2)
_cell_volume                     3052(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.885
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.7
_diffrn_reflns_av_unetI/netI     0.1394
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10632
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.1
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    2.504
_exptl_absorpt_correction_T_max  0.6932
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
        Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.456
_refine_diff_density_min         -1.956
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         10632
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                9050
_reflns_number_total             10632
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt52550c.txt
_cod_data_source_block           global
_cod_database_code               7028878