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_7713971
_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         'C24 H23 Cl Cu N S4'
_chemical_formula_sum            'C24 H23 Cl Cu N S4'
_chemical_formula_weight         552.66
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-04-02
_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                100.066(6)
_cell_angle_beta                 103.938(5)
_cell_angle_gamma                95.714(6)
_cell_formula_units_Z            2
_cell_length_a                   9.1410(5)
_cell_length_b                   10.4411(9)
_cell_length_c                   13.0328(8)
_cell_measurement_reflns_used    3761
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5380
_cell_measurement_theta_min      3.4610
_cell_volume                     1175.54(15)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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     16.00  53.00   1.00   20.00    --   18.09-152.00 -37.00   37
  2  \w     12.00  37.00   1.00   20.00    --   18.09-121.00 122.00   25
  3  \w    -74.00 -43.00   1.00   20.00    --  -19.42 121.00-154.00   31
  4  \w    -94.00 -65.00   1.00   20.00    --  -19.42 152.00   5.00   29
  5  \w     37.00  94.00   1.00   20.00    --   18.09 178.00 -90.00   57
  6  \w    -54.00  44.00   1.00   20.00    --   18.09 -37.00 -30.00   98
  7  \w     -7.00  83.00   1.00   20.00    --   18.09  37.00 150.00   90
  8  \w    -15.00  10.00   1.00   20.00    --  -19.42 -77.00  60.00   25
  9  \w    -88.00 -63.00   1.00   20.00    --  -19.42 -77.00  60.00   25
 10  \w    -72.00  11.00   1.00   20.00    --  -19.42 -77.00 -90.00   83
;
_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  0.1140
_diffrn_reflns_av_unetI/netI     0.1250
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8170
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.175
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31880
_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 yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0640
_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^)+(0.0874P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2529
_reflns_number_total             4094
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02226a2.cif
_cod_data_source_block           ar075
_cod_original_cell_volume        1175.54(14)
_cod_database_code               7713971
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.693
_shelx_estimated_absorpt_t_min   0.576
_olex2_refinement_description
;
1. Others
 Fixed Sof: H00U(0.45) H00V(0.45) H00K(0.55) H00T(0.55) C00V(0.45) H00W(0.45)
 H00X(0.45) C00W(0.55) H00Y(0.55) H(0.55)
2.a Ternary CH refined with riding coordinates:
 C00F(H00F), C00Q(H00Q)
2.b Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00B), C00T(H00C,H00H), C00U(H00U,H00V), C00U(H00K,H00T), C00V(H00W,
 H00X), C00W(H00Y,H)
2.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C00D(H00D), C00E(H00E), C00G(H00G), C00I(H00I), C00J(H00J),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R),
 C00S(H00S)
;
_shelx_res_checksum              9325
_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
;