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_7029759
_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_sum            'C40 H100 Cl2 Ga2 O40 Ti14'
_chemical_formula_weight         2102.14
_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                94.807(6)
_cell_angle_beta                 114.342(5)
_cell_angle_gamma                104.218(6)
_cell_formula_units_Z            1
_cell_length_a                   12.991(3)
_cell_length_b                   13.036(3)
_cell_length_c                   13.775(2)
_cell_measurement_reflns_used    4852
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.9155
_cell_measurement_theta_min      2.3118
_cell_volume                     2014.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0945
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18148
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    2.106
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.880
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         6983
_refine_ls_number_restraints     280
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0740
_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^)+(0.1300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2272
_reflns_number_gt                4617
_reflns_number_total             6983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00555d2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7029757--7029760.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7029759