A study of the optical properties of metal-doped polyoxotitanium cages and the relationship to metal-doped titania.
Lv, Yaokang; Cheng, Jun; Matthews, Peter D.; Holgado, Juan Pedro; Willkomm, Janina; Leskes, Michal; Steiner, Alexander; Fenske, Dieter; King, Timothy C.; Wood, Paul T.; Gan, Lihua; Lambert, Richard M.; Wright, Dominic S.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 8679–8689; doi:10.1039/c4dt00555d

data_7029760
_publ_section_title
;
 A study of the optical properties of metal-doped polyoxotitanium cages
 and the relationship to metal-doped titania.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8679
_journal_page_last               8689
_journal_paper_doi               10.1039/c4dt00555d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'0.667(C80 H201 K Mn O78 Ti28), 0.333(C78 H197 K Mn O76 Ti27)'
_chemical_formula_sum            'C79.33 H199.67 K Mn O77.33 Ti27.67'
_chemical_formula_weight         3810.66
_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                90.4926(8)
_cell_angle_beta                 94.6600(8)
_cell_angle_gamma                108.3153(8)
_cell_formula_units_Z            2
_cell_length_a                   16.5165(3)
_cell_length_b                   16.6208(3)
_cell_length_c                   28.4847(7)
_cell_measurement_reflns_used    101355
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      1.00
_cell_volume                     7394.1(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_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  0.1155
_diffrn_reflns_av_sigmaI/netI    0.1994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52976
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  0.8565
_exptl_absorpt_correction_T_min  0.8314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_description       prism
_exptl_crystal_F_000             3894
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1392
_refine_ls_number_reflns         17695
_refine_ls_number_restraints     4727
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1581
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                7572
_reflns_number_total             17695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00555d2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7029757--7029760.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7029760