Highly sensitive mechano-controlled luminescence in polymer films modified by dynamic Cu<sup>I</sup>-based cross-linkers.
Karimata, Ayumu; Patil, Pradnya H.; Khaskin, Eugene; Lapointe, Sébastien; Fayzullin, Robert R.; Stampoulis, Pavlos; Khusnutdinova, Julia R.; Chemical communications (Cambridge, England) 56 (2020) 50–53; doi:10.1039/c9cc08354e

data_7124518
_publ_section_title
;
 Highly sensitive mechano-controlled luminescence in polymer films
 modified by dynamic Cu<sup>I</sup>-based cross-linkers.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              50
_journal_page_last               53
_journal_paper_doi               10.1039/c9cc08354e
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C43 H50 Cu N6 1+, F6 P 1-'
_chemical_formula_sum            'C43 H50 Cu F6 N6 P'
_chemical_formula_weight         859.40
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-08-27 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.03506(17)
_cell_length_b                   13.30252(12)
_cell_length_c                   15.03486(14)
_cell_measurement_reflns_used    91120
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      32.4100
_cell_measurement_theta_min      1.8590
_cell_volume                     4007.04(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)
;
_computing_publication_material  'enCIFer (Allen, 2004)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            172675
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.426
_diffrn_reflns_theta_min         1.838
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792
_exptl_crystal_recrystallization_method
'vapor diffusion of diethyl ether into a DCM solution at r.t.'
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 5904 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         13516
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+0.5850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1018
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.907
_reflns_number_gt                13018
_reflns_number_total             13516
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc08354e4.cif
_cod_data_source_block           jk598
_cod_depositor_comments
'Adding full bibliography for 7124515--7124518.cif.'
_cod_original_cell_volume        4007.05(6)
_cod_database_code               7124518
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.967
_shelx_res_checksum              71805