Triphenylamine derived titanium oxo clusters: an approach to effective organic-inorganic hybrid dyes for photoactive electrodes.
Zou, Dan-Hong; Cui, Li-Na; Liu, Pei-Yi; Yang, Shen; Zhu, Qin-Yu; Dai, Jie; Chemical communications (Cambridge, England) 54 (2018) 9933–9936; doi:10.1039/c8cc05441j

data_7122194
_publ_section_title
;
 Triphenylamine derived titanium oxo clusters: an approach to effective
 organic-inorganic hybrid dyes for photoactive electrodes.
;
_journal_issue                   71
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9933
_journal_page_last               9936
_journal_paper_doi               10.1039/c8cc05441j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C70 H128 N2 O25 Ti6'
_chemical_formula_weight         1685.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-07-03 deposited with the CCDC.
2018-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.67(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.227(5)
_cell_length_b                   25.660(5)
_cell_length_c                   29.043(14)
_cell_measurement_reflns_used    204
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     18819(11)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54439
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.013
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8016
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_description       Block
_exptl_crystal_F_000             6128
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.132
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         16332
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.1560
_refine_ls_R_factor_gt           0.1005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+60.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1861
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9281
_reflns_number_total             16332
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05441j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7122193--7122195.cif.'
_cod_database_code               7122194
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.772
_shelx_estimated_absorpt_t_max   0.854