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_7124516
_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         'C41 H46 Cu N6 1+, F6 P 1-'
_chemical_formula_sum            'C41 H46 Cu F6 N6 P'
_chemical_formula_weight         831.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_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                 94.732(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8787(2)
_cell_length_b                   19.7204(4)
_cell_length_c                   18.0429(4)
_cell_measurement_reflns_used    20294
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.7110
_cell_measurement_theta_min      2.5180
_cell_volume                     3857.59(14)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.913
_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  0.0338
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32877
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.930
_diffrn_reflns_theta_min         2.356
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.141
_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    1.431
_exptl_crystal_description       prism
_exptl_crystal_F_000             1728
_exptl_crystal_recrystallization_method
'vapor diffusion of diethyl ether into a DCM solution at r.t.'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.010(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         9480
_refine_ls_number_restraints     371
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0796P)^2^+1.0236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1079
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.780
_reflns_number_gt                9149
_reflns_number_total             9480
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc08354e4.cif
_cod_data_source_block           jk169
_cod_depositor_comments
'Adding full bibliography for 7124515--7124518.cif.'
_cod_original_cell_volume        3857.57(14)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7124516
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.959
_shelx_res_checksum              32917