Optical activity levels of metal centers controlling multi-mode emissions in low-dimensional hybrid metal halides for anti-counterfeiting and information encryption.
Ren, Qiqiong; Zhou, Guojun; Mao, Yilin; Zhang, Nan; Zhang, Jian; Zhang, Xian-Ming; Chemical science 15 (2024) 16536–16545; doi:10.1039/d4sc05041j

data_1573019
_publ_section_title
;
 Optical activity levels of metal centers controlling multi-mode emissions
 in low-dimensional hybrid metal halides for anti-counterfeiting and
 information encryption.
;
_journal_issue                   40
_journal_name_full               'Chemical science'
_journal_page_first              16536
_journal_page_last               16545
_journal_paper_doi               10.1039/d4sc05041j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'Cd Cl4, 2(C17 H15 N P)'
_chemical_formula_sum            'C34 H30 Cd Cl4 N2 P2'
_chemical_formula_weight         782.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-22 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.244(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4372(6)
_cell_length_b                   8.2217(3)
_cell_length_c                   26.8461(9)
_cell_measurement_reflns_used    10047
_cell_measurement_temperature    268.55(10)
_cell_measurement_theta_max      30.5700
_cell_measurement_theta_min      2.5260
_cell_volume                     3606.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      268.55(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.812
_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    -20.00  58.00   0.50    0.39    --   -7.06  39.00  36.00  156
  2  \w     -8.00  24.00   0.50    0.39    --    3.47 -99.00-120.00   64
  3  \w      3.00  36.00   0.50    0.39    --    3.47 -99.00-150.00   66
  4  \w     -2.00  35.00   0.50    0.39    --    3.47 -99.00-180.00   74
  5  \w    -80.00   6.00   0.50    0.39    --   -7.06 -39.00-117.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0276123000
_diffrn_orient_matrix_UB_12      -0.0329847000
_diffrn_orient_matrix_UB_13      -0.0158825000
_diffrn_orient_matrix_UB_21      -0.0256449000
_diffrn_orient_matrix_UB_22      0.0272063000
_diffrn_orient_matrix_UB_23      -0.0213201000
_diffrn_orient_matrix_UB_31      0.0214825000
_diffrn_orient_matrix_UB_32      0.0749277000
_diffrn_orient_matrix_UB_33      0.0007637000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.812
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            16589
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.728
_diffrn_reflns_theta_min         2.493
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_preparation       298
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         4560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0410P)^2^+3.7346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3667
_reflns_number_total             4560
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05041j2.cif
_cod_data_source_block           renqiqiong-01-01_auto
_cod_database_code               1573019
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNPCdCl
_shelx_estimated_absorpt_t_max   0.581
_shelx_estimated_absorpt_t_min   0.581
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C7(H7), C4(H4), C11(H11), C1(H1A), C2(H2), C8(H8), C3(H3), C9(H9),
 C10(H10), C17(H17), C16(H16), C15(H15), C13(H13), C14(H14)
;
_shelx_res_checksum              35333
_shelx_hkl_checksum              95539
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.575
_oxdiff_exptl_absorpt_empirical_full_min 0.490