Deep-red photoluminescent mechanoresponsive polymers with dynamic Cu<sup>I</sup>-arylamide mechanophores.
Gridneva, Tatiana; Karimata, Ayumu; Bansal, Richa; Fayzullin, Robert R.; Vasylevskyi, Serhii; Bruhacs, Andrew; Khusnutdinova, Julia R.; Chemical communications (Cambridge, England) 60 (2023) 212–215; doi:10.1039/d3cc04643e

data_7132402
_publ_section_title
;
 Deep-red photoluminescent mechanoresponsive polymers with dynamic
 Cu<sup>I</sup>-arylamide mechanophores.
;
_journal_issue                   2
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              212
_journal_page_last               215
_journal_paper_doi               10.1039/d3cc04643e
_journal_volume                  60
_journal_year                    2023
_chemical_formula_moiety         'C42 H44 Cu N5, C4 H10 O'
_chemical_formula_sum            'C46 H54 Cu N5 O'
_chemical_formula_weight         756.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-08
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-10-23 deposited with the CCDC.	2023-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.9445(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.72164(7)
_cell_length_b                   14.80305(6)
_cell_length_c                   18.99296(9)
_cell_measurement_reflns_used    25762
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      79.4180
_cell_measurement_theta_min      4.1720
_cell_volume                     3837.15(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_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, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_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  70.00   0.50    3.00    --   49.60  77.00 -30.00  108
  2  \w     24.00  75.00   0.50    3.00    --   49.60 -38.00 -60.00  102
  3  \w    -19.00   6.00   0.50    3.00    --   49.60 -38.00 -60.00   50
  4  \w     52.00 138.00   0.50    3.00    --   49.60  57.00   0.00  172
  5  \w     86.00 112.00   0.50    3.00    --   49.60  77.00 -30.00   52
  6  \w     28.00 138.00   0.50    3.00    --   49.60  57.00 -60.00  220
  7  \w     21.00  68.00   0.50    8.00    --  110.20 -77.00 -60.00   94
  8  \w     65.00 185.00   0.50    8.00    --  110.20  15.00-180.00  240
  9  \w     21.00 100.00   0.50    8.00    --  110.20 -61.00 -60.00  158
 10  \w     22.00  82.00   0.50    8.00    --  110.20 -82.00 150.00  120
 11  \w     89.00 120.00   0.50    8.00    --  110.20  30.00 -90.00   62
 12  \w     25.00  66.00   0.50    8.00    --  110.20 -45.00 -60.00   82
 13  \w     87.00 115.00   0.50    8.00    --  110.20 -45.00 -60.00   56
 14  \w     42.00 121.00   0.50    8.00    --  110.20 -82.00 -60.00  158
 15  \w    103.00 139.00   0.50    8.00    --  110.20 -77.00 120.00   72
 16  \w    157.00 199.00   0.50    8.00    --  110.20  45.00   0.00   84
 17  \w     92.00 150.00   0.50    8.00    --  110.20  45.00   0.00  116
 18  \w    143.00 200.00   0.50    8.00    --  110.20  45.00-150.00  114
 19  \w     95.00 132.00   0.50    8.00    --  110.20 -45.00 120.00   74
 20  \w    107.00 145.00   0.50    8.00    --  110.20 -82.00 150.00   76
 21  \w     44.00  87.00   0.50    8.00    --  110.20 -45.00 120.00   86
 22  \w     77.00 143.00   0.50    8.00    --  110.20 -77.00 -60.00  132
 23  \w    111.00 139.00   0.50    8.00    --  110.20 -61.00 -60.00   56
 24  \w    146.00 176.00   0.50    8.00    --  110.20  30.00 -90.00   60
 25  \w     82.00 110.00   0.50    8.00    --  110.20 -15.00-150.00   56
 26  \w     25.00  70.00   0.50    8.00    --  110.20 -15.00-150.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0039357000
_diffrn_orient_matrix_UB_12      -0.0335530000
_diffrn_orient_matrix_UB_13      0.0770307000
_diffrn_orient_matrix_UB_21      -0.1091697000
_diffrn_orient_matrix_UB_22      0.0235479000
_diffrn_orient_matrix_UB_23      0.0009815000
_diffrn_orient_matrix_UB_31      -0.0282598000
_diffrn_orient_matrix_UB_32      -0.0956775000
_diffrn_orient_matrix_UB_33      -0.0267984000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36043
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.733
_diffrn_reflns_theta_min         3.238
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       plate
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         8266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0377P)^2^+2.1764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8001
_reflns_number_total             8266
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc04643e5.cif
_cod_data_source_block           bjk1451_auto
_cod_depositor_comments
'Adding full bibliography for 7132392--7132402.cif.'
_cod_database_code               7132402
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C46 H54 Cu1 N5 O1'
_chemical_oxdiff_usercomment     orange
_shelx_estimated_absorpt_t_max   0.951
_shelx_estimated_absorpt_t_min   0.851
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b), C27(H27a,H27b), C32(H32a,H32b), C38(H38a,H38b), C44(H44a,
 H44b), C45(H45a,H45b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C34(H34), C35(H35),
  C36(H36)
2.c Idealised Me refined as rotating group:
 C29(H29a,H29b,H29c), C30(H30a,H30b,H30c), C31(H31a,H31b,H31c), C40(H40a,H40b,
 H40c), C41(H41a,H41b,H41c), C42(H42a,H42b,H42c), C43(H43a,H43b,H43c), C46(H46a,
 H46b,H46c)
;
_shelx_res_checksum              59818
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.198
_oxdiff_exptl_absorpt_empirical_full_min 0.816