A tetrathiafulvalene-grafted titanium-oxo-cluster material: self-catalyzed crystal exfoliation and photocurrent response properties
Jing-Xue Yin; Peng Huo; Sheng Wang; Jing Wu; Qin-Yu Zhu; Jie Dai; Journal of Materials Chemistry C 3 (2015) 409–415; doi:10.1039/C4TC02009J

data_7233996
_publ_section_title
;
 A tetrathiafulvalene-grafted titanium-oxo-cluster material:
 self-catalyzed crystal exfoliation and photocurrent response properties
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              409
_journal_page_last               415
_journal_paper_doi               10.1039/C4TC02009J
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C62 H111 O25.5 S12 Ti6'
_chemical_formula_weight         1936.51
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.981(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.0421(17)
_cell_length_b                   32.775(3)
_cell_length_c                   28.371(2)
_cell_measurement_reflns_used    61545
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     19555(3)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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     0.71075
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_sigmaI/netI    0.1880
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            76824
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.7989
_exptl_absorpt_correction_T_min  0.6100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             8056
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1909
_refine_ls_number_reflns         33700
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.2049
_refine_ls_R_factor_gt           0.1138
_refine_ls_shift/su_max          0.006
_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^+70.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.2080
_reflns_number_gt                17016
_reflns_number_total             33700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-409.cif
_cod_data_source_block           1
_cod_depositor_comments
;

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C124 H222 O51 S24 Ti12'
_cod_original_formula_weight         3873.02
_cod_original_formula_units_Z            4
_cod_original_cell_volume        19554(3)
_cod_original_sg_symbol_Hall     '-P 2yn  '
_cod_original_sg_symbol_H-M      'P 21/n   '
_cod_database_code               7233996