A gold-containing TiO complex: a crystalline molecular precursor as an alternative route to Au/TiO2 composites
Rohe, Markus; Löffler, Elke; Muhler, Martin; Birkner, Alexander; Wöll, Christof; Merz, Klaus; Dalton Transactions  (2008) 6106–6109; doi:10.1039/b810929j

data_7004716
_publ_section_title
;
 A gold-containing TiO complex: a crystalline molecular precursor as an
 alternative route to Au/TiO2 composites
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              6106
_journal_page_last               6109
_journal_paper_doi               10.1039/b810929j
_journal_year                    2008
_chemical_formula_sum            'C24 H16 Au Cl4 N7 O45 Ti4'
_chemical_formula_weight         1652.80
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.09(3)
_cell_angle_beta                 95.96(3)
_cell_angle_gamma                113.70(3)
_cell_formula_units_Z            2
_cell_length_a                   12.915(3)
_cell_length_b                   15.368(3)
_cell_length_c                   15.734(3)
_cell_measurement_temperature    213(2)
_cell_volume                     2837.7(12)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker axs CCD 1000'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.1249
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15340
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    3.421
_exptl_absorpt_correction_T_max  0.7260
_exptl_absorpt_correction_T_min  0.5478
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.682
_refine_diff_density_min         -2.079
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         9753
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0669
_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^)+(0.1053P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1806
_reflns_number_gt                6442
_reflns_number_total             9753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810929j.txt
_cod_data_source_block           070522t
_cod_original_cell_volume        2837.6(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004716