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_7713970
_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 Br Cu N S4'
_chemical_formula_sum            'C24 H23 Br Cu N S4'
_chemical_formula_weight         597.12
_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
_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                99.642(7)
_cell_angle_beta                 103.110(5)
_cell_angle_gamma                97.023(6)
_cell_formula_units_Z            2
_cell_length_a                   9.1864(5)
_cell_length_b                   10.4799(10)
_cell_length_c                   13.0998(10)
_cell_measurement_reflns_used    4552
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3080
_cell_measurement_theta_min      3.3180
_cell_volume                     1193.94(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 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 0.997
_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    -17.00  17.00   1.00   15.00    --   18.09-103.00-145.00   34
  2  \w    -56.00 -30.00   1.00   15.00    --  -19.42 103.00 -42.00   26
  3  \w    -50.00  44.00   1.00   15.00    --   18.09 -37.00 -90.00   94
  4  \w     41.00  95.00   1.00   15.00    --   18.09-178.00-150.00   54
  5  \w     -8.00  90.00   1.00   15.00    --   18.09  37.00  90.00   98
  6  \w     32.00  58.00   1.00   15.00    --   18.09 -99.00-180.00   26
  7  \w    -12.00  15.00   1.00   15.00    --   18.09 -99.00  30.00   27
  8  \w     35.00  60.00   1.00   15.00    --   18.09 -99.00  30.00   25
  9  \w    -12.00  57.00   1.00   15.00    --   18.09  77.00-120.00   69
 10  \w    -85.00 -49.00   1.00   15.00    --  -19.42 -77.00 150.00   36
;
_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  0.0747
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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            9205
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         3.140
_exptl_absorpt_coefficient_mu    2.951
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13659
_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    1.661
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4203
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0667P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3230
_reflns_number_total             4203
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02226a2.cif
_cod_data_source_block           ar074
_cod_original_cell_volume        1193.94(16)
_cod_database_code               7713970
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.461
_shelx_estimated_absorpt_t_min   0.392
_olex2_refinement_description
;
1. Rigid body (RIGU) restrains
 S3, C23, C24A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S3, C23, C24B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
2. Others
 Fixed Sof: H23A(0.65) H23B(0.65) H23C(0.35) H23D(0.35) C24A(0.65) H24A(0.65)
 H24B(0.65) C24B(0.35) H24C(0.35) H24D(0.35)
3.a Ternary CH refined with riding coordinates:
 C7(H7), C22(H22)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C23(H23A,H23B), C23(H23C,H23D), C24A(H24A,H24B),
 C24B(H24C,H24D)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21)
;
_shelx_res_checksum              10269
_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
;