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_7713972
_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 Cl Cu N S4'
_chemical_formula_sum            'C26 H27 Cl Cu N S4'
_chemical_formula_weight         580.71
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-04-12
_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                 96.520(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1508(3)
_cell_length_b                   10.0144(3)
_cell_length_c                   25.8556(6)
_cell_measurement_reflns_used    4953
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6630
_cell_measurement_theta_min      3.1210
_cell_volume                     2611.33(13)
_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 2018/3 (Sheldrick, 2015)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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      8.00  34.00   1.00   20.00    --   18.01-134.00 128.00   26
  2  \w     49.00  81.00   1.00   20.00    --   18.01-134.00 128.00   32
  3  \w     21.00  46.00   1.00   20.00    --   18.01-135.00 -51.00   25
  4  \w    -77.00 -43.00   1.00   20.00    --  -19.26 134.00-164.00   34
  5  \w    -54.00  83.00   1.00   20.00    --   18.01   0.00 120.00  137
  6  \w     41.00  94.00   1.00   20.00    --   18.01 178.00-120.00   53
  7  \w     36.00  93.00   1.00   20.00    --   18.01 178.00  60.00   57
  8  \w    -80.00 -29.00   1.00   20.00    --  -19.26 -57.00 -90.00   51
  9  \w    -80.00 -55.00   1.00   20.00    --  -19.26 135.00  14.00   25
;
_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  0.0554
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            18333
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.912
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66666
_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            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4573
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0850P)^2^+0.9541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1843
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3036
_reflns_number_total             4573
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02226a2.cif
_cod_data_source_block           ar106
_cod_database_code               7713972
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.794
_shelx_estimated_absorpt_t_min   0.733
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C19-S1
 1.7 with sigma of 0.02
 C23-C24 \\sim C23-C24A
 with sigma of 0.04
 C23-S3A \\sim C23-S3
 with sigma of 0.02
 S3A-C25A \\sim S3-C25
 with sigma of 0.04
 S3A-C26A \\sim S3-C26
 with sigma of 0.02
 C24-C25A \\sim C24A-C25
 with sigma of 0.02
 C23-C26A \\sim C23-C26
 with sigma of 0.04
 C24-C26A \\sim C24A-C26
 with sigma of 0.04
 C25A-C26A \\sim C25-C26
 with sigma of 0.02
 Cu1-Cl1A \\sim Cu1-Cl1
 with sigma of 0.02
 Cu1-S1A \\sim Cu1-S1
 with sigma of 0.02
 S1A-C19 \\sim S1-C19
 with sigma of 0.02
 S1A-C22 \\sim S1-C22
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 S3, C23, C24A, C25, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S3A, C23, C24, C25A, C26A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cu1, Cl1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cu1, Cl1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(Cl1)=1-FVAR(1)
 Sof(Cl1A)=FVAR(1)
 Fixed Sof: S1(0.1) S1A(0.9) S3(0.5) S3A(0.5) H22A(0.9) H22B(0.9) H22C(0.1)
 H22D(0.1) H23(0.5) H23A(0.5) C24(0.5) H24A(0.5) H24B(0.5) C24A(0.5) H24C(0.5)
 H24D(0.5) C25(0.5) H25C(0.5) H25D(0.5) C25A(0.5) H25A(0.5) H25B(0.5) C26(0.5)
 H26C(0.5) H26D(0.5) C26A(0.5) H26A(0.5) H26B(0.5)
5.a Ternary CH refined with riding coordinates:
 C19(H19), C23(H23), C23(H23A)
5.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C22(H22C,H22D), C24(H24A,
 H24B), C24A(H24C,H24D), C25(H25C,H25D), C25A(H25A,H25B), C26(H26C,H26D),
 C26A(H26A,H26B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C17(H17), C18(H18)
;
_shelx_res_checksum              37570
_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
;