Internal Lewis acid assisted ureas: tunable hydrogen bond donor catalysts
David M. Nickerson; Veronica V. Angeles; Tyler J. Auvil; Sonia S. Soa; Anita E. Mattson; Chem.Commun. 49 (2013) 4289–; doi:10.1039/c2cc37073e

data_7109219
_publ_section_title
;
 Internal Lewis acid assisted ureas: tunable hydrogen bond donor catalysts
;
_journal_name_full               Chem.Commun.
_journal_page_first              4289
_journal_paper_doi               10.1039/c2cc37073e
_journal_volume                  49
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C21 H25 F6 N4 O Pd, C F3 O3 S'
_chemical_formula_sum            'C22 H25 F9 N4 O4 Pd S'
_chemical_formula_weight         718.92
_chemical_name_common            'Mattson 1839'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-09-01T14:22:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                91.959(1)
_cell_angle_beta                 105.176(1)
_cell_angle_gamma                91.687(1)
_cell_formula_units_Z            2
_cell_length_a                   9.2657(1)
_cell_length_b                   11.9222(1)
_cell_length_c                   12.6390(1)
_cell_measurement_reflns_used    6086
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.037
_cell_measurement_wavelength     0.71073
_cell_volume                     1345.65(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.317436E-1
_diffrn_orient_matrix_UB_12      -0.753897E-1
_diffrn_orient_matrix_UB_13      -0.763762E-1
_diffrn_orient_matrix_UB_21      -0.248537E-1
_diffrn_orient_matrix_UB_22      -0.543171E-1
_diffrn_orient_matrix_UB_23      0.590484E-1
_diffrn_orient_matrix_UB_31      -0.793396E-1
_diffrn_orient_matrix_UB_32      0.155603E-1
_diffrn_orient_matrix_UB_33      -0.140136E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36276
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.8
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6114
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+0.7758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                5369
_reflns_number_total             6114
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2cc37073e.txt
_cod_data_source_block           Mattson1839
_cod_original_sg_symbol_H-M      ' P -1'
_cod_database_code               7109219