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_7132396
_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         'C88 H64 Cu4 N4 O2, 3(C4 H8 O)'
_chemical_formula_sum            'C100 H88 Cu4 N4 O5'
_chemical_formula_weight         1679.90
_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   mixed
_audit_creation_date             2023-04-17
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-09-14 deposited with the CCDC.	2023-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                99.545(3)
_cell_angle_beta                 104.493(3)
_cell_angle_gamma                110.466(3)
_cell_formula_units_Z            1
_cell_length_a                   11.9543(4)
_cell_length_b                   12.2544(4)
_cell_length_c                   15.0509(5)
_cell_measurement_reflns_used    8997
_cell_measurement_temperature    100
_cell_measurement_theta_max      76.1590
_cell_measurement_theta_min      3.1300
_cell_volume                     1920.37(13)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26828
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.354
_diffrn_reflns_theta_min         4.010
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85038
_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    1.453
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.711
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0728
_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^)+(0.0684P)^2^+5.5477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1773
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5837
_reflns_number_total             7989
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc04643e5.cif
_cod_data_source_block           rjk1526_auto_pl
_cod_depositor_comments
'Adding full bibliography for 7132392--7132402.cif.'
_cod_original_cell_volume        1920.36(12)
_cod_database_code               7132396
_shelx_shelxl_version_number     2019/3
_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. Others
 Sof(H50C)=Sof(H50D)=Sof(H52C)=Sof(H52D)=Sof(C54)=Sof(H54A)=Sof(H54B)=1-FVAR(1)
 Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H52A)=Sof(H52B)=FVAR(1)
 Sof(H45C)=Sof(H45D)=Sof(H47C)=Sof(H47D)=Sof(C49)=Sof(H49A)=Sof(H49B)=1-FVAR(2)
 Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H47A)=Sof(H47B)=FVAR(2)
 Fixed Sof: O2(0.5) C41(0.5) H41A(0.5) H41B(0.5) C42(0.5) H42A(0.5) H42B(0.5)
 C43(0.5) H43A(0.5) H43B(0.5) C44(0.5) H44A(0.5) H44B(0.5)
3.a Riding coordinates:
 C3(H3), C5(H5), C6(H6), C13(H13), C18(H18), C19(H19), C22(H22), C23(H23),
 C26(H26), C27(H27), C28(H28), C39(H39)
3.b Secondary CH2 refined with riding coordinates:
 C50(H50C,H50D), C50(H50A,H50B), C51(H51A,H51B), C52(H52C,H52D), C52(H52A,
 H52B), C53(H53A,H53B), C54(H54A,H54B), C41(H41A,H41B), C42(H42A,H42B),
 C43(H43A,H43B), C44(H44A,H44B), C45(H45C,H45D), C45(H45A,H45B), C46(H46A,H46B),
  C47(H47C,H47D), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16), C25(H25), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38)
;
_shelx_res_checksum              852
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'