Microwave-promoted hydrogenation and alkynylation reactions with palladium-loaded multi-walled carbon nanotubes
Olivier, Jean-Hubert; Camerel, Franck; Ziessel, Raymond; Retailleau, Pascal; Amadou, Julien; Pham-Huu, Cuong; New Journal of Chemistry 32 (2008) 920–; doi:10.1039/b802014k

data_7051965
_publ_section_title
;
 Microwave-promoted hydrogenation and alkynylation reactions with
 palladium-loaded multi-walled carbon nanotubes
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              920
_journal_paper_doi               10.1039/b802014k
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C27 H24 O2'
_chemical_formula_sum            'C27 H24 O2'
_chemical_formula_weight         380.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.02(5)
_cell_angle_beta                 82.48(5)
_cell_angle_gamma                81.90(4)
_cell_formula_units_Z            2
_cell_length_a                   5.644(1)
_cell_length_b                   12.047(2)
_cell_length_c                   16.159(2)
_cell_measurement_reflns_used    11120
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.257
_cell_measurement_theta_min      0.407
_cell_volume                     1070.2(3)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) COLLECT (Nonius B.V., 1999)'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) COLLECT (Nonius B.V., 1999)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .992
_diffrn_measured_fraction_theta_max .992
_diffrn_measurement_device_type  'Nonius kappa-CCD diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22116
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Gaussian integration (Coppens, 1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.18
_refine_diff_density_max         .162
_refine_diff_density_min         -.121
_refine_diff_density_rms         .027
_refine_ls_extinction_coef       0.094(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0820P)^2^+0.0851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                2158
_reflns_number_total             3081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802014k.txt
_cod_data_source_block           jho204_ccdc_661999
_cod_database_code               7051965