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_1573018
_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         'C17 H14 N P'
_chemical_formula_sum            'C17 H14 N P'
_chemical_formula_weight         263.26
_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
_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                 92.9880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9066(2)
_cell_length_b                   9.8822(2)
_cell_length_c                   14.8879(2)
_cell_measurement_reflns_used    4917
_cell_measurement_temperature    298
_cell_measurement_theta_max      73.9640
_cell_measurement_theta_min      5.3320
_cell_volume                     1455.53(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_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_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.962
_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    -55.00 -30.00   0.50    0.50    --    0.00 -65.00 108.00   50
  2  \w      7.00  53.00   0.50    0.50    --    0.00  65.00-115.00   92
  3  \w     46.00  71.00   0.50    1.80    --  101.00 -65.00 108.00   50
  4  \w    111.00 182.00   0.50    1.80    --  101.00  65.00-115.00  142
  5  \w    -31.00  15.00   0.50    0.50    --    0.00  82.00 120.00   92
  6  \w    -23.00  39.00   0.50    0.50    --    0.00  82.00-180.00  124
  7  \w    -38.00   6.00   0.50    0.50    --    0.00 -82.00  60.00   88
  8  \w     82.00 139.00   0.50    1.80    --  101.00  82.00-150.00  114
  9  \w     46.00 128.00   0.50    1.80    --  101.00 -19.00 -90.00  164
 10  \w     12.00 127.00   0.50    1.80    --  101.00 -77.00  90.00  230
 11  \w     15.00  40.00   0.50    1.80    --  101.00 -19.00 -90.00   50
 12  \w     13.00 120.00   0.50    1.80    --  101.00 -37.00 120.00  214
 13  \w     85.00 135.00   0.50    1.80    --  101.00  82.00 -90.00  100
 14  \w     32.00 121.00   0.50    1.80    --  101.00 -37.00 -90.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0204880000
_diffrn_orient_matrix_UB_12      -0.1171642000
_diffrn_orient_matrix_UB_13      0.0659936000
_diffrn_orient_matrix_UB_21      -0.1535696000
_diffrn_orient_matrix_UB_22      0.0061231000
_diffrn_orient_matrix_UB_23      -0.0214433000
_diffrn_orient_matrix_UB_31      0.0143453000
_diffrn_orient_matrix_UB_32      -0.1028371000
_diffrn_orient_matrix_UB_33      -0.0769613000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9142
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.404
_diffrn_reflns_theta_min         5.375
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_preparation       298
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.026
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+0.2671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2547
_reflns_number_total             2947
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05041j2.cif
_cod_data_source_block           rqq1_auto
_cod_database_code               1573018
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C N P H'
_shelx_estimated_absorpt_t_max   0.749
_shelx_estimated_absorpt_t_min   0.749
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C13(H13), C11(H11), C17(H17), C4(H4), C3(H3), C7(H7), C14(H14),
 C15(H15), C10(H10), C5(H5), C16(H16), C9(H9), C8(H8)
;
_shelx_res_checksum              96087
_shelx_hkl_checksum              48878
_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 1.168
_oxdiff_exptl_absorpt_empirical_full_min 0.882