Ferrocenecarboxylate-functionalized titanium-oxo-cluster: ferrocene wheel as sensitizer for photocurrent response
Fan, Yang; Cui, Ying; Zou, Guo-dong; Duan, Rui-Huan Huan; Zhang, Xu; Dong, Yu-Xiang; Lv, Haiting; Cao, Juntao; Jing, Qiang-Shan; Dalton Trans.  (2017) –; doi:10.1039/C7DT01756A

data_7043143
_publ_section_title
;
 Ferrocenecarboxylate-functionalized titanium-oxo-cluster: ferrocene wheel
 as sensitizer for photocurrent response
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01756A
_journal_year                    2017
_chemical_formula_moiety         'C90 H96 O24 Ti6'
_chemical_formula_sum            'C90 H96 O24 Ti6'
_chemical_formula_weight         1849.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/8
_audit_update_record
;
2017-04-17 deposited with the CCDC.
2017-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                65.816(10)
_cell_angle_beta                 83.373(9)
_cell_angle_gamma                62.506(11)
_cell_formula_units_Z            1
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_cell_length_b                   13.9496(15)
_cell_length_c                   14.1303(13)
_cell_measurement_reflns_used    5168
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.9700
_cell_measurement_theta_min      3.2090
_cell_volume                     2140.7(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND. Version 3.2k. Crystal Impact'
_computing_publication_material  'Windows Word 2010'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1213
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16003
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.940
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         8402
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0599P)^2^+1.1479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6982
_reflns_number_total             8402
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01756a2.cif
_cod_data_source_block           C3
_cod_original_cell_volume        2140.7(4)
_cod_database_code               7043143
_shelx_shelxl_version_number     2014/8
_shelx_res_checksum              42114