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_7132065
_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_moiety         'C58 H36 Co N2 O10 S4'
_chemical_formula_sum            'C58 H36 Co N2 O10 S4'
_chemical_formula_weight         1108.14
_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_Int_Tables_number      2
_audit_creation_date             2022-10-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-10-08 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                106.279(15)
_cell_angle_beta                 92.801(16)
_cell_angle_gamma                94.733(18)
_cell_formula_units_Z            1
_cell_length_a                   5.4742(16)
_cell_length_b                   15.112(4)
_cell_length_c                   16.269(4)
_cell_measurement_reflns_used    5978
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.49
_cell_measurement_theta_min      2.59
_cell_volume                     1283.9(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1613
_diffrn_reflns_av_unetI/netI     0.1273
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29387
_diffrn_reflns_theta_full        24.9941
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.4332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             570.1090
_refine_diff_density_max         1.3920
_refine_diff_density_min         -0.9839
_refine_diff_density_rms         0.2110
_refine_ls_d_res_high            0.8411
_refine_ls_d_res_low             9.3387
_refine_ls_goodness_of_fit_ref   1.0608
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    33
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0608
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1375P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1973
_refine_ls_wR_factor_ref         0.2406
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                2706
_reflns_number_total             4536
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3cc03165a2.cif
_cod_data_source_block           1_CCDC1
_cod_original_cell_volume        1283.8(6)
_cod_database_code               7132065
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.0000(5)
 -0.0000(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Rotating group:
 O005(H00a,H00b)
3.b Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00N(H00N), C00F(H00F), C00C(H00C), C00Y(H00Y), C010(H010),
 C00X(H00X), C00P(H00P), C00T(H00T), C00U(H00U), C00K(H00K), C00D(H00D),
 C00Q(H00Q), C00S(H00S), C00V(H00V)
;
_olex2_submission_special_instructions 'No special instructions were received'