Zero-dimensional organic–inorganic hybrid cadmium halides with broadband blue light emission
Li, Jia-Peng; Yuan, Li; Li, Ping; Wu, Ming; Xie, Yong-Tai; Lei, Xiao-Wu; Jing, Zhi-Hong; Gong, Zhongliang; CrystEngComm 27 (2025) 7348–7357; doi:10.1039/D5CE00873E

data_7251188
_publ_section_title
;
 Zero-dimensional organic--inorganic hybrid cadmium halides with broadband
 blue light emission
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              7348
_journal_page_last               7357
_journal_paper_doi               10.1039/D5CE00873E
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'Br4 Cd, C11 H18 N2 O'
_chemical_formula_sum            'C11 H18 Br4 Cd N2 O'
_chemical_formula_weight         626.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2pc205
_audit_creation_date             2024-09-20
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-08-28 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                96.179(2)
_cell_angle_beta                 96.375(2)
_cell_angle_gamma                104.189(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1969(3)
_cell_length_b                   9.9913(3)
_cell_length_c                   11.1769(3)
_cell_measurement_reflns_used    10324
_cell_measurement_temperature    100
_cell_measurement_theta_max      74.1210
_cell_measurement_theta_min      3.9800
_cell_volume                     873.27(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.928
_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    -43.00  -1.00   0.50    0.05    --  -37.97 -77.00  30.00   84
  2  \w    -67.00   0.00   0.50    0.05    --  -37.97 -77.00 120.00  134
  3  \w    -96.00 -70.00   0.50    0.05    --  -37.97 -77.00 120.00   52
  4  \w   -120.00 -66.00   0.50    0.05    --  -37.97 -37.00 150.00  108
  5  \w   -113.00 -87.00   0.50    0.05    --  -37.97 -61.00 139.00   52
  6  \w    -66.00 -15.00   0.50    0.05    --  -37.97 -61.00 139.00  102
  7  \w    -96.00 -11.00   0.50    0.05    --  -37.97 -57.00   0.00  170
  8  \w   -103.00   0.00   0.50    0.05    --  -37.97 -77.00 -90.00  206
  9  \w    -85.00 -60.00   0.50    0.20    --  -98.50 -78.00  82.56   50
 10  \w    -97.00 -62.00   0.50    0.20    --  -98.50 -73.00 105.42   70
 11  \w    -92.00 -67.00   0.50    0.20    --  -98.50 -61.00 139.00   50
 12  \w   -175.00 -71.00   0.50    0.20    --  -98.50 -57.00 166.38  208
 13  \w   -155.00-129.00   0.50    0.20    --  -98.50 -61.00 139.00   52
 14  \w   -148.00-122.00   0.50    0.20    --  -98.50 -73.00 105.42   52
 15  \w   -151.00 -60.00   0.50    0.20    --  -98.50 -77.00  99.90  182
 16  \w    -92.00 -67.00   0.50    0.20    --  -98.50 -61.00 150.00   50
 17  \w   -172.00 -65.00   0.50    0.20    --  -98.50 -69.00  83.13  214
 18  \w   -169.00-144.00   0.50    0.20    --  -98.50 -78.00  82.56   50
 19  \w   -148.00-122.00   0.50    0.20    --  -98.50 -77.00 -30.00   52
 20  \w   -103.00 -63.00   0.50    0.20    --  -98.50 -77.00 -30.00   80
 21  \w    -89.00 -63.00   0.50    0.20    --  -98.50 -73.00-113.18   52
 22  \w   -175.00 -94.00   0.50    0.20    --  -98.50 -73.00-113.18  162
 23  \w   -143.00-108.00   0.50    0.20    --  -98.50 -74.00  15.61   70
 24  \w    -87.00 -61.00   0.50    0.20    --  -98.50 -74.00  68.60   52
 25  \w   -103.00 -60.00   0.50    0.20    --  -98.50 -77.00  60.00   86
 26  \w   -126.00 -64.00   0.50    0.20    --  -98.50 -74.00 139.78  124
 27  \w   -140.00-110.00   0.50    0.20    --  -98.50 -77.00  60.00   60
 28  \w   -137.00 -60.00   0.50    0.20    --  -98.50 -77.00   0.00  154
 29  \w   -100.00 -62.00   0.50    0.20    --  -98.50 -74.00  15.61   76
 30  \w    -85.00 -60.00   0.50    0.20    --  -98.50 -77.00 -90.00   50
 31  \w    -94.00 -60.00   0.50    0.20    --  -98.50 -77.00 -60.00   68
 32  \w   -143.00-117.00   0.50    0.20    --  -98.50 -77.00 -60.00   52
 33  \w   -144.00-112.00   0.50    0.20    --  -98.50 -77.00 -90.00   64
 34  \w   -106.00 -67.00   0.50    0.20    --  -98.50 -61.00-120.00   78
 35  \w    -85.00 -60.00   0.50    0.20    --  -98.50 -77.00-180.00   50
 36  \w   -136.00-111.00   0.50    0.20    --  -98.50 -77.00-180.00   50
 37  \w   -177.00-143.00   0.50    0.20    --  -98.50 -77.00-180.00   68
 38  \w   -163.00-137.00   0.50    0.20    --  -98.50 -77.00  30.00   52
 39  \w   -176.00-112.00   0.50    0.20    --  -98.50 -77.00 150.00  128
 40  \w    -85.00 -60.00   0.50    0.20    --  -98.50 -77.00 150.00   50
 41  \w    -85.00 -60.00   0.50    0.20    --  -98.50 -77.00  30.00   50
 42  \w   -163.00-100.00   0.50    0.20    --  -98.50 -81.00 -11.25  126
 43  \w   -138.00-113.00   0.50    0.20    --  -98.50 -81.00-157.84   50
 44  \w   -128.00 -71.00   0.50    0.20    --  -98.50  61.00 -81.00  114
 45  \w    -57.00 -24.00   0.50    0.20    --  -98.50  61.00 -81.00   66
 46  \w    -57.00  23.00   0.50    0.05    --  -37.97  61.00 -81.00  160
 47  \w      4.00  30.00   0.50    0.05    --    0.00  61.00 -81.00   52
 48  \w      6.00  35.00   0.50    0.05    --   37.97  61.00 -81.00   58
 49  \w    -46.00 -21.00   0.50    0.05    --    0.00 -61.00 139.00   50
 50  \w    -63.00 -11.00   0.50    0.05    --  -37.97 -37.00 150.00  104
 51  \w   -114.00 -88.00   0.50    0.05    --  -37.97 -77.00  30.00   52
 52  \w    -35.00  38.00   0.50    0.05    --   37.97 -61.00 139.00  146
 53  \w     66.00  91.00   0.50    0.20    --  112.45 -61.00 139.00   50
 54  \w     -2.00  33.00   0.50    0.05    --   37.97 -99.00  60.00   70
 55  \w    -92.00 -58.00   0.50    0.20    --  -98.50 -83.00 129.85   68
 56  \w    -83.00 -58.00   0.50    0.20    --  -98.50 -81.00 -11.25   50
 57  \w   -102.00 -59.00   0.50    0.20    --  -98.50 -83.00 -64.21   86
 58  \w   -177.00-107.00   0.50    0.20    --  -98.50 -83.00 -64.21  140
 59  \w   -139.00-113.00   0.50    0.20    --  -98.50 -81.00-129.89   52
 60  \w    -97.00 -58.00   0.50    0.20    --  -98.50 -81.00-157.84   78
 61  \w    -83.00 -58.00   0.50    0.20    --  -98.50 -81.00-129.89   50
 62  \w    -83.00 -58.00   0.50    0.20    --  -98.50 -83.00-140.44   50
 63  \w   -154.00-129.00   0.50    0.20    --  -98.50 -83.00-140.44   50
 64  \w   -172.00 -58.00   0.50    0.20    --  -98.50 -81.00  47.31  228
 65  \w     31.00 105.00   0.50    0.20    --  112.45-111.00  30.00  148
 66  \w     89.00 115.00   0.50    0.20    --  112.45-111.00 150.00   52
 67  \w     30.00  84.00   0.50    0.20    --  112.45-111.00 150.00  108
 68  \w     36.00 103.00   0.50    0.20    --  112.45-111.00 120.00  134
 69  \w     31.00 107.00   0.50    0.20    --  112.45 -94.00 -90.00  152
 70  \w     27.00  98.00   0.50    0.20    --  112.45 -94.00-150.00  142
 71  \w     53.00  78.00   0.50    0.05    --   37.97  61.00 -81.00   50
 72  \w     62.00 103.00   0.50    0.05    --   37.97 178.00 150.00   82
 73  \w     60.00 122.00   0.50    0.05    --   37.97 178.00  60.00  124
 74  \w     61.00 126.00   0.50    0.05    --   37.97 178.00 -90.00  130
 75  \w     70.00  95.00   0.50    0.05    --   37.97 178.00 -60.00   50
 76  \w    152.00 177.00   0.50    0.20    --  112.45  45.00-150.00   50
 77  \w     89.00 133.00   0.50    0.20    --  112.45  45.00-150.00   88
 78  \w     91.00 171.00   0.50    0.20    --  112.45  61.00 -81.00  160
 79  \w     32.00  73.00   0.50    0.05    --   37.97  77.00   0.00   82
 80  \w    -89.00 -41.00   0.50    0.20    --  -98.50 111.00   0.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1222503000
_diffrn_orient_matrix_UB_12      0.0950643000
_diffrn_orient_matrix_UB_13      0.0012303000
_diffrn_orient_matrix_UB_21      -0.1127447000
_diffrn_orient_matrix_UB_22      -0.0933840000
_diffrn_orient_matrix_UB_23      -0.1125423000
_diffrn_orient_matrix_UB_31      -0.1034624000
_diffrn_orient_matrix_UB_32      -0.0896777000
_diffrn_orient_matrix_UB_33      0.0833820000
_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  0.0511
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15002
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.303
_diffrn_reflns_theta_min         4.019
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    20.693
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.710
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.278
_refine_ls_extinction_coef       0.00201(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3305
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0366P)^2^+32.5561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1222
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3269
_reflns_number_total             3305
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00873e2.cif
_cod_data_source_block           '[MeOP]CdBr4'
_cod_depositor_comments
'Adding full bibliography for 7251188--7251189.cif.'
_cod_database_code               7251188
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.104
_shelx_estimated_absorpt_t_min   0.092
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C1, H1A, H1B, O1, N1, H1, N2, H2A, H2B, C2, H2C, H2D, C3, H3A, H3B, C4, H4A,
 H4B, C5, C6, H6, C7, H7, C8, H8, H9, C9, C10, C11, H11A, H11B, H11C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Ternary CH refined with riding coordinates:
 N1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), N2(H2A,H2B), C2(H2C,H2D), C3(H3A,H3B), C4(H4A,H4B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9)
3.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_shelx_res_checksum              3300
_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 6.498
_oxdiff_exptl_absorpt_empirical_full_min 0.415