Chemically-synthesised, atomically-precise gold clusters deposited and activated on titania.
Anderson, David P.; Alvino, Jason F.; Gentleman, Alexander; Qahtani, Hassan Al; Thomsen, Lars; Polson, Matthew I. J.; Metha, Gregory F.; Golovko, Vladimir B.; Andersson, Gunther G.; Physical chemistry chemical physics : PCCP 15 (2013) 3917–3929; doi:10.1039/c3cp44005b

data_7211276
_publ_section_title
;
 Chemically-synthesised, atomically-precise gold clusters deposited and
 activated on titania.
;
_journal_issue                   11
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              3917
_journal_page_last               3929
_journal_paper_doi               10.1039/c3cp44005b
_journal_volume                  15
_journal_year                    2013
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C144 H120 Au8 P8, 2(N O3), 4(C H2 Cl2)'
_chemical_formula_sum            'C148 H128 Au8 Cl8 N2 O6 P8'
_chemical_formula_weight         4137.62
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                83.338(2)
_cell_angle_beta                 84.698(2)
_cell_angle_gamma                62.656(2)
_cell_formula_units_Z            2
_cell_length_a                   16.8008(5)
_cell_length_b                   17.0945(5)
_cell_length_c                   28.2942(10)
_cell_measurement_reflns_used    9134
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      22.74
_cell_measurement_theta_min      2.40
_cell_volume                     7162.4(4)
_computing_cell_refinement       'APEXII v2008.3-0'
_computing_data_collection       'APEXII v2008.3-0 (Bruker 2008)'
_computing_data_reduction        'SAINT v7.53A (Bruker, 2008)'
_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
;
XH, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1170
_diffrn_reflns_av_sigmaI/netI    0.1715
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            96342
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.453
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.596791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEXII v2008.3-0 (Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3932
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.310
_refine_diff_density_min         -2.142
_refine_diff_density_rms         0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1663
_refine_ls_number_reflns         25320
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                13905
_reflns_number_total             25320
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3cp44005b.txt
_cod_data_source_block           dpad2
_cod_original_sg_symbol_Hall     -p1
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7211276