Solvent-induced structural regulation and luminescence switching of hybrid copper(I) halides for encryption and anti-counterfeiting applications.
Liu, Xia; Li, Bohan; Jin, Jiance; Yang, Lin; Xia, Zhiguo; Xu, Yan; Chemical communications (Cambridge, England) 60 (2024) 9034–9037; doi:10.1039/d4cc03540b

data_7133452
_publ_section_title
;
 Solvent-induced structural regulation and luminescence switching of
 hybrid copper(I) halides for encryption and anti-counterfeiting
 applications.
;
_journal_issue                   68
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9034
_journal_page_last               9037
_journal_paper_doi               10.1039/d4cc03540b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C40 H40 Cu I3 P2'
_chemical_formula_weight         1026.90
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-04 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.1350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0870(6)
_cell_length_b                   13.1972(4)
_cell_length_c                   17.3600(6)
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.060
_cell_measurement_theta_min      2.347
_cell_volume                     3925.8(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            91796
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.391
_diffrn_reflns_theta_min         2.347
_exptl_absorpt_coefficient_mu    3.024
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0716 before and 0.0633 after correction.
The Ratio of minimum to maximum transmission is 0.3986.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         8031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0220P)^2^+1.7723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6115
_reflns_number_total             8031
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03540b2.cif
_cod_data_source_block           ck
_cod_depositor_comments
'Adding full bibliography for 7133452--7133454.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7133452
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.583
_shelx_estimated_absorpt_t_max   0.643
_shelx_res_checksum              46729