3D Tetrathiafulvalene-Based Metal−Organic Framework with Intramolecular Charge Transfer for Efficient Near-infrared Photothermal Conversion
Zhang, Yu; Xia, Ziwei; Sheng, Liangjun; Tang, Hao; Luo, Xufeng; Li, Xing; Xiao, Xunwen; Chemical Communications  (2023) –; doi:10.1039/D3CC03165A

data_7132064
_publ_section_title
;
 3D Tetrathiafulvalene-Based Metal&#x2212;Organic Framework with
 Intramolecular Charge Transfer for Efficient Near-infrared Photothermal
 Conversion
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03165A
_journal_year                    2023
_chemical_formula_sum            'C60 H40 Cd N2 O11 S4'
_chemical_formula_weight         1205.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-05-11 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
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_cell_angle_gamma                103.462(2)
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_cell_length_b                   15.9640(9)
_cell_length_c                   16.2858(9)
_cell_measurement_reflns_used    9523
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.49
_cell_volume                     2855.2(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            97671
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.709
_diffrn_reflns_theta_min         2.493
_exptl_absorpt_coefficient_mu    0.590
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .16
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         13216
_refine_ls_number_restraints     266
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+3.4247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1166
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11276
_reflns_number_total             13216
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc03165a2.cif
_cod_data_source_block           1
_cod_database_code               7132064
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              49977
_shelx_hkl_checksum              8302
_shelx_fab_checksum              99832