Supported gold nanoparticles as efficient and reusable heterogeneous catalyst for cycloisomerization reactions
Schröder, Felix; Ojeda, Manuel; Erdmann, Nico; Jacobs, Jeroen; Luque, Rafael; Noël, Timothy; Van Meervelt, Luc; Van der Eycken, Johan; Van der Eycken, Erik V.; Green Chem. 17 (2015) 3314–; doi:10.1039/C5GC00430F

data_7220061
_publ_section_title
;
 Supported gold nanoparticles as efficient and reusable heterogeneous
 catalyst for cycloisomerization reactions
;
_journal_issue                   6
_journal_name_full               'Green Chem.'
_journal_page_first              3314
_journal_paper_doi               10.1039/C5GC00430F
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C24 H26 N4 O3'
_chemical_formula_sum            'C24 H26 N4 O3'
_chemical_formula_weight         418.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2014-11-06
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                98.895(9)
_cell_angle_beta                 91.912(9)
_cell_angle_gamma                99.057(8)
_cell_formula_units_Z            2
_cell_length_a                   6.6676(7)
_cell_length_b                   7.3731(7)
_cell_length_c                   21.962(3)
_cell_measurement_reflns_used    1413
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      27.8840
_cell_measurement_theta_min      3.7110
_cell_volume                     1051.5(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -42.00   55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951   38.0000   30.0000 97

  2 omega  -92.00  -40.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951 -178.0000    0.0000 52

  3 omega  -18.00   14.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -99.0000 -180.0000 32

  4 omega  -82.00    9.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -38.0000 -150.0000 91

  5 omega  -37.00   20.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951   57.0000 -180.0000 57

  6 omega  -12.00   21.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.9951  -99.0000    0.0000 33
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0462335000
_diffrn_orient_matrix_UB_12      -0.0030258000
_diffrn_orient_matrix_UB_13      0.0285274000
_diffrn_orient_matrix_UB_21      0.0946365000
_diffrn_orient_matrix_UB_22      0.0394950000
_diffrn_orient_matrix_UB_23      0.0160769000
_diffrn_orient_matrix_UB_31      -0.0234841000
_diffrn_orient_matrix_UB_32      0.0904248000
_diffrn_orient_matrix_UB_33      -0.0002759000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4555
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.83
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light white'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0859P)^2^+0.7596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                4041
_reflns_number_total             4555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5gc00430f2.cif
_cod_data_source_block           ev2004_twin1_hklf4
_cod_depositor_comments          'Adding full bibliography for 7220061.cif.'
_cod_original_cell_volume        1051.55(19)
_cod_database_code               7220061
_chemical_oxdiff_formula         'C H N O'