Solvatochromic behaviour of cyclic dithioether-functionalized triphenylamine ligands and their mechano-responsive Cu(I) coordination polymers
Pandey, Dilip; Singh, Gopal; Mishra, Shivendu; Viau, Lydie; Knorr, Michael; Raghuvanshi, Abhinav; Dalton Transactions  (2023) –; doi:10.1039/D3DT02226A

data_7713973
_publ_section_title
;
 Solvatochromic behaviour of cyclic dithioether-functionalized
 triphenylamine ligands and their mechano-responsive Cu(I) coordination
 polymers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02226A
_journal_year                    2023
_chemical_formula_moiety         'C26 H27 Br Cu N S4'
_chemical_formula_sum            'C26 H27 Br Cu N S4'
_chemical_formula_weight         625.17
_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   geom
_audit_creation_date             2023-04-08
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-14 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.071(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1179(4)
_cell_length_b                   9.9871(4)
_cell_length_c                   26.3324(8)
_cell_measurement_reflns_used    8530
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5570
_cell_measurement_theta_min      3.7050
_cell_volume                     2640.61(17)
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -2.00  86.00   1.00   32.00    --   18.01  59.00 174.00   88
  2  \w    -30.00  -5.00   1.00   32.00    --   18.01 -59.00  34.00   25
  3  \w    -18.00  13.00   1.00   32.00    --  -19.26  59.00 174.00   31
  4  \w     20.00  49.00   1.00   32.00    --  -19.26  59.00 174.00   29
  5  \w     43.00  69.00   1.00   32.00    --   18.01  77.00 150.00   26
  6  \w    -20.00  60.00   1.00   32.00    --   18.01 -99.00 -90.00   80
  7  \w    -51.00  42.00   1.00   32.00    --   18.01 -77.00  60.00   93
  8  \w      7.00  51.00   1.00   32.00    --   18.01  77.00 120.00   44
  9  \w    -87.00   0.00   1.00   32.00    --  -19.26 -57.00-150.00   87
 10  \w    -44.00  52.00   1.00   32.00    --  -19.26  37.00  90.00   96
 11  \w    -89.00  -7.00   1.00   32.00    --  -19.26 -77.00 -60.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            28346
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.045
_exptl_absorpt_coefficient_mu    2.673
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4620
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0601P)^2^+1.2456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3325
_reflns_number_total             4620
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02226a2.cif
_cod_data_source_block           red1
_cod_database_code               7713973
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.604
_shelx_estimated_absorpt_t_min   0.464
_olex2_refinement_description
;
1. Restrained distances
 C19-S1B
 1.7 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(S3A) = Uanis(S3B)
3. Others
 Sof(H22C)=Sof(H22D)=1-FVAR(1)
 Sof(H22A)=Sof(H22B)=FVAR(1)
 Fixed Sof: Br1A(0.5) S1A(0.9) S3A(0.5) S4A(0.5) C23A(0.5) H23A(0.5) C24A(0.5)
 H24A(0.5) H24B(0.5) C25A(0.5) H25A(0.5) H25B(0.5) C26A(0.5) H26A(0.5)
 H26B(0.5) Br1B(0.5) S1B(0.1) S3B(0.5) S4B(0.5) C23B(0.5) H23B(0.5) C24B(0.5)
 H24C(0.5) H24D(0.5) C25B(0.5) H25C(0.5) H25D(0.5) C26B(0.5) H26C(0.5) H26D(0.5)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C23A(H23A), C23B(H23B)
4.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C22(H22C,H22D), C24A(H24A,
 H24B), C25A(H25A,H25B), C26A(H26A,H26B), C24B(H24C,H24D), C25B(H25C,H25D),
 C26B(H26C,H26D)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18)
;
_shelx_res_checksum              1829
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;