Titanium-oxo cluster with 9-anthracenecarboxylate antennae: a fluorescent and photocurrent transfer material.
Wu, Yin-Yin; Lu, Xiao-Wen; Qi, Miao; Su, Hu-Chao; Zhao, Xiao-Wei; Zhu, Qin-Yu; Dai, Jie; Inorganic chemistry 53 (2014) 7233–7240; doi:10.1021/ic500390j

data_4340027
_publ_section_title
;
 Titanium-oxo cluster with 9-anthracenecarboxylate antennae: a fluorescent
 and photocurrent transfer material.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7233
_journal_page_last               7240
_journal_paper_doi               10.1021/ic500390j
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C108 H96 O24 Ti6'
_chemical_formula_weight         2065.25
_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                110.439(5)
_cell_angle_beta                 92.154(6)
_cell_angle_gamma                101.334(5)
_cell_formula_units_Z            1
_cell_length_a                   12.603(3)
_cell_length_b                   14.032(4)
_cell_length_c                   15.632(4)
_cell_measurement_reflns_used    8279
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     2522.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23447
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.9023
_exptl_absorpt_correction_T_min  0.7436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_crystal_colour            'Greenish Yellow'
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         8824
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0922
_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^)+(0.0001P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1636
_reflns_number_gt                6152
_reflns_number_total             8824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500390j_si_002.cif
_cod_data_source_block           l
_cod_depositor_comments
'Adding full bibliography for 4340027--4340028.cif.'
_cod_original_cell_volume        2522.8(11)
_cod_original_sg_symbol_Hall     '-P 1  '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4340027