Reversible mechanochoromic studies on AIE-inspired Smart materials and applications on HCHO sensing
Li, Huijun; Wang, Yanan; Xu, Zhouqing; Dalton Transactions  (2022) –; doi:10.1039/D2DT00264G

data_7709848
_publ_section_title
;
 Reversible mechanochoromic studies on AIE-inspired Smart materials and
 applications on HCHO sensing
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00264G
_journal_year                    2022
_chemical_formula_moiety         'C72 H65 N3 O22 Zn4, 2(C4 H9 N O), 2(H2 O)'
_chemical_formula_sum            'C80 H87 N5 O26 Zn4'
_chemical_formula_weight         1796.02
_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             2021-12-09
_audit_creation_method
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Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2021-12-10 deposited with the CCDC.	2022-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                68.944(4)
_cell_angle_beta                 82.918(4)
_cell_angle_gamma                75.554(4)
_cell_formula_units_Z            2
_cell_length_a                   15.4741(12)
_cell_length_b                   15.5050(12)
_cell_length_c                   18.4963(15)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      53.80
_cell_measurement_theta_min      2.87
_cell_volume                     4007.7(6)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2019)
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_computing_data_collection       'Bruker BIS V6.2.14'
_computing_data_reduction
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SAINT V8.40B (Bruker, 2019)
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_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON III'
_diffrn_measurement_method       '\w and \f shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52302
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        52.982
_diffrn_reflns_theta_max         52.982
_diffrn_reflns_theta_min         2.228
_diffrn_source                   MetalJet
_diffrn_source_type              'Liquid Metal source'
_exptl_absorpt_coefficient_mu    1.345
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       block
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.985
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         14087
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0784
_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^)+(0.1398P)^2^+13.9132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2245
_refine_ls_wR_factor_ref         0.2348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11314
_reflns_number_total             14087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00264g3.cif
_cod_data_source_block           ss_sq_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7709848
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.877
_shelx_estimated_absorpt_t_min   0.845
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N4-C77 = N5-C73
 1.32 with sigma of 0.005
 N5-C75 = N5-C76 = N4-C80 = N4-C79
 1.45 with sigma of 0.005
 O24-C73 = O23-C77
 1.25 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C79 \\sim O23 \\sim C77 \\sim N4 \\sim C78 \\sim C80: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
C74 \\sim N5 \\sim C75 \\sim C73 \\sim C76 \\sim O24: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(C74) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C73)
\\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(O24) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4.a Riding coordinates:
 O22(H22A,H22B), O17(H17A,H17B), O18(H18A,H18B), C74(H74A,H74B,H74C)
4.b Free rotating group:
 O26(H26A,H26B), O27(H27A,H27B)
4.c Aromatic/amide H refined with riding coordinates:
 C41(H41), C42(H42), C46(H46), C45(H45), C52(H52), C51(H51), C48(H48),
 C49(H49), C34(H34), C37(H37), C33(H33), C36(H36), C59(H59), C55(H55), C60(H60),
  C56(H56), C29(H29), C26(H26), C25(H25), C30(H30), C6(H6), C3(H3), C4(H4),
 C7(H7), C23(H23), C22(H22), C19(H19), C18(H18), C15(H15), C11(H11), C12(H12),
 C16(H16)
4.d Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C71(H71A,H71B,
 H71C), C72(H72A,H72B,H72C), C70(H70A,H70B,H70C), C62(H62A,H62B,H62C), C63(H63A,
 H63B,H63C), C64(H64A,H64B,H64C), C79(H79A,H79B,H79C), C78(H78A,H78B,H78C),
 C80(H80A,H80B,H80C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C)
;
_shelx_res_checksum              69569
_shelx_fab_checksum              33881
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'