Catalyst Enhancement and Recyclability by Immobilization of Metal Complexes onto Graphene Surface by Noncovalent Interactions
Sabater, Sara; Mata, Jose A.; Peris, Eduardo; ACS Catalysis 4 (2014) 2038–; doi:10.1021/cs5003959

data_4510942
_publ_section_title
;
 Catalyst Enhancement and Recyclability by Immobilization of Metal
 Complexes onto Graphene Surface by Noncovalent Interactions
;
_journal_issue                   6
_journal_name_full               'ACS Catalysis'
_journal_page_first              2038
_journal_paper_doi               10.1021/cs5003959
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C30 H28 Br N3 Pd'
_chemical_formula_sum            'C30 H28 Br N3 Pd'
_chemical_formula_weight         616.86
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-11-13
_audit_creation_method
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 140.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.108(5)
_cell_length_b                   12.2811(7)
_cell_length_c                   18.782(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5128(3)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.908
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29553
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.52
_diffrn_reflns_theta_min         2.99
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.306
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2480
_refine_diff_density_max         2.439
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+8.2985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                5231
_reflns_number_total             6473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs5003959_si_001.cif
_cod_data_source_block           str1548
_cod_depositor_comments          'Adding full bibliography for 4510942.cif.'
_cod_original_cell_volume        5128.6(11)
_cod_database_code               4510942