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_7043142
_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         'C84 H84 O24 Ti6'
_chemical_formula_sum            'C84 H84 O24 Ti6'
_chemical_formula_weight         1764.91
_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                63.018(8)
_cell_angle_beta                 66.477(7)
_cell_angle_gamma                62.871(8)
_cell_formula_units_Z            1
_cell_length_a                   13.3081(10)
_cell_length_b                   13.8105(12)
_cell_length_c                   14.5437(11)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.1080
_cell_measurement_theta_min      3.2840
_cell_volume                     2056.8(3)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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 8.0606
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0717
_diffrn_reflns_av_unetI/netI     0.1450
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14685
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.758
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         7251
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.7410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1609
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4109
_reflns_number_total             7251
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01756a2.cif
_cod_data_source_block           C2
_cod_original_cell_volume        2056.8(4)
_cod_database_code               7043142
_shelx_shelxl_version_number     2014/8
_shelx_res_checksum              97575