NIR-II photothermal conversion and imaging based on a cocrystal containing twisted components.
Li, Tao; Liu, Jia-Chuan; Liu, En-Ping; Liu, Bai-Tong; Wang, Jing-Yu; Liao, Pei-Yu; Jia, Jian-Hua; Feng, Yuanning; Tong, Ming-Liang; Chemical science 15 (2024) 1692–1699; doi:10.1039/d3sc03532h

data_1570410
_publ_section_title
;
 NIR-II photothermal conversion and imaging based on a cocrystal
 containing twisted components.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1692
_journal_page_last               1699
_journal_paper_doi               10.1039/d3sc03532h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C24 H6 Cl4 O6'
_chemical_formula_sum            'C24 H4 Cl4 N0.25 O6'
_chemical_formula_weight         533.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-11-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-11-14 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.45(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.343(8)
_cell_length_b                   10.807(6)
_cell_length_c                   14.322(9)
_cell_measurement_reflns_used    6062
_cell_measurement_temperature    201(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.43
_cell_volume                     1922(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      201.34
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0550
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33428
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.498
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6362
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1060 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.8534.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_F_000             1063
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         3389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          15.000
_refine_ls_shift/su_mean         0.047
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+1.4898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0889
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2911
_reflns_number_total             3389
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc03532h2.cif
_cod_data_source_block           mo_hei_scb_0m_a
_cod_depositor_comments
'Adding full bibliography for 1570409--1570410.cif.'
_cod_original_cell_volume        1922.2(19)
_cod_database_code               1570410
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C13(H13), C20(H20A)
;
_shelx_res_checksum              47532
_olex2_submission_special_instructions 'No special instructions were received'