Triboluminescence of a new family of CuI-NHC complexes in crystalline solid and in amorphous polymer films
Karimata, Ayumu; Patil, Pradnya H.; Fayzullin, Robert R.; Khaskin, Eugene; Lapointe, Sébastien; Khusnutdinova, Julia R.; Chemical Science  (2020) –; doi:10.1039/D0SC04442C

data_1559136
_publ_section_title
;
 Triboluminescence of a new family of CuI-NHC complexes in crystalline
 solid and in amorphous polymer films
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04442C
_journal_year                    2020
_chemical_formula_moiety         'C37 H44 Cu N6 1+, F6 P 1-, 0.5(C4 H10 O)'
_chemical_formula_sum            'C39 H49 Cu F6 N6 O0.5 P'
_chemical_formula_weight         818.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-13 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.3314(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.46796(15)
_cell_length_b                   19.4563(2)
_cell_length_c                   17.9268(3)
_cell_measurement_reflns_used    49732
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      32.4160
_cell_measurement_theta_min      2.2010
_cell_volume                     3838.51(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012); PLATON (Spek, 2009);
Olex2 (Dolomanov et al., 2009); enCIFer (Allen, 2004)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Rigaku 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  0.0308
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            111295
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.347
_diffrn_reflns_theta_min         2.093
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.401
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015).
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    1.416
_exptl_crystal_description       prism
_exptl_crystal_F_000             1708
_exptl_crystal_recrystallization_method
'vapor diffusion in an acetonitrile-diethyl ether system at r.t.'
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.158
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         12827
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0462P)^2^+1.3487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11273
_reflns_number_total             12827
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc04442c7.cif
_cod_data_source_block           jk288
_cod_original_cell_volume        3838.52(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C39 H49 Cu F6 N6 O0.50 P'
_cod_database_code               1559136
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.850
_shelx_estimated_absorpt_t_max   0.900
_shelx_res_checksum              41715