Bioinspired HOF-based luminescent skin sensor with triple mechanochromism responses for the recognition and collection of human biophysical signals.
Xu, Xin; Yan, Bing; Materials horizons 10 (2023) 2062–2074; doi:10.1039/d3mh00096f

data_1569436
_publ_section_title
;
 Bioinspired HOF-based luminescent skin sensor with triple mechanochromism
 responses for the recognition and collection of human biophysical
 signals.
;
_journal_issue                   6
_journal_name_full               'Materials horizons'
_journal_page_first              2062
_journal_page_last               2074
_journal_paper_doi               10.1039/d3mh00096f
_journal_volume                  10
_journal_year                    2023
_chemical_formula_moiety         'C22 H13 O8, H2 O, C16 H36 N'
_chemical_formula_sum            'C38 H51 N O9'
_chemical_formula_weight         665.79
_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_block_doi                 10.5517/ccdc.csd.cc2d6hy2
_audit_creation_date             2022-09-22
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2022-10-03 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                87.019(7)
_cell_angle_beta                 89.242(7)
_cell_angle_gamma                70.646(6)
_cell_formula_units_Z            2
_cell_length_a                   9.7279(18)
_cell_length_b                   12.109(2)
_cell_length_c                   16.102(3)
_cell_measurement_reflns_used    5847
_cell_measurement_temperature    145.0
_cell_measurement_theta_max      25.045
_cell_measurement_theta_min      2.550
_cell_volume                     1787.1(6)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      145.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20510
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.401
_diffrn_reflns_theta_min         2.342
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0706 before and 0.0596 after correction.
The Ratio of minimum to maximum transmission is 0.8513.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       plate
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         6568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0843
_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^)+(0.0612P)^2^+4.0383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.2186
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3930
_reflns_number_total             6568
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3mh00096f4.cif
_cod_data_source_block           210907c_a
_cod_original_cell_volume        1787.0(6)
_cod_database_code               1569436
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.980
_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 C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O2(H2), O8(H8)
2.b Free rotating group:
 O9(H9A,H9B)
2.c Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B),
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B)
2.d Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C5(H5), C6(H6A), C10(H10), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19)
2.e Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C37(H37A,H37B,
 H37C)
2.f Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_shelx_res_checksum              68845
_olex2_submission_special_instructions 'No special instructions were received'