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_7109220
_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
'C51 H39 F6 N2 O P2 Pt, C F3 O3 S, 0.5(C2 H6 O)'
_chemical_formula_sum            'C53 H42 F9 N2 O4.5 P2 Pt S'
_chemical_formula_weight         1238.98
_chemical_name_common            'Mattson 1854'
_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             2012-02-09T11:25:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                75.313(1)
_cell_angle_beta                 82.870(1)
_cell_angle_gamma                73.442(1)
_cell_formula_units_Z            2
_cell_length_a                   12.2794(1)
_cell_length_b                   14.2125(1)
_cell_length_c                   15.6044(1)
_cell_measurement_reflns_used    11470
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.037
_cell_measurement_wavelength     0.71073
_cell_volume                     2521.12(4)
_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      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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      0.100603E-1
_diffrn_orient_matrix_UB_12      -0.714813E-1
_diffrn_orient_matrix_UB_13      0.339685E-1
_diffrn_orient_matrix_UB_21      0.195158E-1
_diffrn_orient_matrix_UB_22      -0.231804E-1
_diffrn_orient_matrix_UB_23      -0.567358E-1
_diffrn_orient_matrix_UB_31      0.822121E-1
_diffrn_orient_matrix_UB_32      -0.63667E-2
_diffrn_orient_matrix_UB_33      0.5469E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            68729
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.14
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.97
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             1230
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.91
_refine_diff_density_min         -1.15
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         11510
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+1.4883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.07
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                10123
_reflns_number_total             11510
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2cc37073e.txt
_cod_data_source_block           Mattson1854
_cod_original_cell_volume        2521.12(3)
_cod_original_formula_sum        'C53 H42 F9 N2 O4.50 P2 Pt S'
_cod_database_code               7109220