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_7247105
_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 H16 N2 O2, H2 O, C8 H6 O6'
_chemical_formula_sum            'C28 H24 N2 O9'
_chemical_formula_weight         532.49
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-06-08
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-08 deposited with the CCDC.	2023-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7835(5)
_cell_length_b                   43.651(5)
_cell_length_c                   11.3771(11)
_cell_measurement_reflns_used    5045
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.9540
_cell_measurement_theta_min      4.3330
_cell_volume                     2375.6(4)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.1570
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23001
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         3.612
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       plank
_exptl_crystal_F_000             1112
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.199
_refine_ls_abs_structure_details
;
 Flack x determined using 957 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.9(10)
_refine_ls_extinction_coef       0.32(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         4156
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1739
_refine_ls_R_factor_gt           0.1661
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.4100P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4510
_refine_ls_wR_factor_ref         0.4690
_reflns_Friedel_coverage         0.683
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                3560
_reflns_number_total             4156
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00581j2.cif
_cod_data_source_block           CTC-2OH
_cod_depositor_comments
'Adding full bibliography for 7247104--7247105.cif.'
_cod_database_code               7247105
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.708(15)
 0.292(15)
2. 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
3. Restrained distances
 C13-H13B \\sim C13-H13A
 with sigma of 0.02
 C14B-C13 \\sim C14A-C13
 with sigma of 0.02
 C20-C17B \\sim C20-C17A
 with sigma of 0.02
4. Restrained planarity
 O3, O4, H4A, C21
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(C19B) \\sim Ueq, Uanis(C18B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C17A) \\sim Ueq, Uanis(C17B) \\sim Ueq, Uanis(C14B) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C15A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C19A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C14A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C18A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C16A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
6. Others
 Sof(C16B)=Sof(H16B)=Sof(C17B)=Sof(C18B)=Sof(H18B)=Sof(C19B)=Sof(H19B)=
 Sof(C14B)=Sof(C15B)=Sof(H15B)=Sof(O2B)=1-FVAR(1)
 Sof(O2)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=
 Sof(C14A)=Sof(C15A)=Sof(H15A)=FVAR(1)
7.a Riding coordinates:
 O1W(H1WA,H1WB)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C16A(H16A), C18A(H18A), C19A(H19A), C15A(H15A), C16B(H16B),
 C18B(H18B), C19B(H19B), C15B(H15B), C23(H23), C26(H26)
7.c Fitted hexagon refined as free rotating group:
 C16A(C17A,C18A,C19A,C14A,C15A), C16B(C17B,C18B,C19B,C14B,C15B)
7.d Tetrahedral OH refined with riding coordinates:
 O8(H8)
7.e Idealised tetrahedral OH refined as rotating group:
 O4(H4A), O5(H5A), O6(H6A)
;
_shelx_res_checksum              99851
_olex2_submission_special_instructions 'No special instructions were received'