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_7133453
_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_moiety         'Cu I2, C20 H20 P'
_chemical_formula_sum            'C20 H20 Cu I2 P'
_chemical_formula_weight         608.67
_chemical_name_systematic        C20CuI2P
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-06-19
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-06-19 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.136(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6790(2)
_cell_length_b                   20.4707(4)
_cell_length_c                   11.8536(2)
_cell_measurement_reflns_used    16469
_cell_measurement_temperature    100.5(6)
_cell_measurement_theta_max      31.5000
_cell_measurement_theta_min      2.0030
_cell_volume                     2093.91(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -3.00  62.00   0.50    0.05    --   13.93  77.00-180.00  130
  2  \w    -42.00  25.00   0.50    0.05    --  -13.15  77.00-120.00  134
  3  \w    -32.00  44.00   0.50    0.05    --  -13.15  77.00   0.00  152
  4  \w    -15.00  82.00   0.50    0.05    --   13.93  77.00  60.00  194
  5  \w    -26.00  48.00   0.50    0.05    --  -13.15  77.00 120.00  148
  6  \w    -41.00  41.00   0.50    0.05    --  -13.15  77.00 -90.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29150
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.848
_diffrn_reflns_theta_min         1.990
_exptl_absorpt_coefficient_mu    4.068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40845
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         6324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+0.5090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0625
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5438
_reflns_number_total             6324
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03540b2.cif
_cod_data_source_block           1056-1-100k_auto
_cod_depositor_comments
'Adding full bibliography for 7133452--7133454.cif.'
_cod_database_code               7133453
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.562
_shelx_estimated_absorpt_t_min   0.497
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C20(H20), C6(H6), C16(H16), C4(H4), C9(H9), C8(H8), C5(H5),
 C17(H17), C19(H19), C18(H18), C7(H7), C12(H12), C10(H10), C11(H11)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_shelx_res_checksum              79910
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;