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_7211277
_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         '2(C144 H120 Au11 Cl2 P8), C H2 Cl2, 2(Cl)'
_chemical_formula_sum            'C289 H242 Au22 Cl8 P16'
_chemical_formula_weight         8827.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-10-25
_audit_creation_method
;
Olex2 1.2
(compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.997(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.5484(8)
_cell_length_b                   18.1152(6)
_cell_length_c                   34.6185(12)
_cell_measurement_reflns_used    9284
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.163
_cell_measurement_theta_min      2.249
_cell_volume                     14063.2(8)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1616
_diffrn_reflns_av_unetI/netI     0.1066
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            244873
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.17
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.640
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.689795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEXII v2008.3-0 (Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             8180
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.304
_refine_diff_density_min         -3.030
_refine_diff_density_rms         0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1549
_refine_ls_number_reflns         24902
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0736P)^2^+164.7491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                14477
_reflns_number_total             24902
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3cp44005b.txt
_cod_data_source_block           DPAC_2
_cod_database_code               7211277