The cooperation of charge transfer and electron transfer for manipulating photothermal behaviour of donor–acceptor co-crystals
Pan, Jia-Qi; Chen, Yun-Rui; Jia, Meng-Ze; Yao, Xin-Rong; Miao, Xiao-Li; Zhang, Jie; CrystEngComm 25 (2023) 4968–4975; doi:10.1039/D3CE00581J

data_7247104
_publ_section_title
;
 The cooperation of charge transfer and electron transfer for manipulating
 photothermal behaviour of donor--acceptor co-crystals
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              4968
_journal_page_last               4975
_journal_paper_doi               10.1039/D3CE00581J
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety
'C20 H18 N2 O2, 4(H2 O), 2(C8 H5 O5), C4 H3 O2.5'
_chemical_formula_sum            'C40 H39 N2 O18.5'
_chemical_formula_weight         843.73
_chemical_name_systematic        CTC-1OH
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-07-19 deposited with the CCDC.	2023-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                87.121(6)
_cell_angle_beta                 85.505(6)
_cell_angle_gamma                80.356(7)
_cell_formula_units_Z            2
_cell_length_a                   8.2694(6)
_cell_length_b                   8.7155(7)
_cell_length_c                   26.765(2)
_cell_measurement_reflns_used    3811
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.0720
_cell_measurement_theta_min      4.0470
_cell_volume                     1894.5(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22553
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.484
_diffrn_reflns_theta_min         3.361
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88889
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             882
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         9057
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0705P)^2^+0.3770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5579
_reflns_number_total             9057
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00581j2.cif
_cod_data_source_block           CTC-1OH
_cod_depositor_comments
'Adding full bibliography for 7247104--7247105.cif.'
_cod_original_cell_volume        1894.6(3)
_cod_original_formula_sum        'C40 H39 N2 O18.50'
_cod_database_code               7247104
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O13-H13
 0.82 with sigma of 0.01
3. Restrained planarity
 H15A, O15, C39, C38
 with sigma of 0.1
 O11, O12, C33, C34, C35, C36
 with sigma of 0.1
 O9, C29, C30, C32, C34
 with sigma of 0.1
 O3, O4, C21, C22, C23, C24
 with sigma of 0.1
 O13, O14, C37, C38, C39, C40
 with sigma of 0.1
 O13, C37, C38, C40
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C39) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: O15(0.5)
6.a Riding coordinates:
 O3W(H3WA,H3WB)
6.b Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O4W(H4WA,H4WB)
6.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
6.d Aromatic/amide H refined with riding coordinates:
 C1(H1B), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C23(H23), C24(H24), C26(H26),
  C31(H31), C33(H33), C34(H34), C40(H40)
6.e Tetrahedral OH refined with riding coordinates:
 O15(H15A)
6.f Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3A), O5(H5), O10(H10A), O11(H11A)
;
_shelx_res_checksum              63888
_olex2_submission_special_instructions 'No special instructions were received'