Mn(Ⅱ)-doped zero-dimensional hybrid Cd bromide with efficient green emission
Li, Jinwei; Jin, Yuling; Xu, Zhihuang; Ye, Liwang; Wu, Diwai; Yan, Kailun; Zhuang, Xinxin; New Journal of Chemistry  (2026) –; doi:10.1039/D6NJ00543H

data_7064336
_publ_section_title
;
 Mn(ii)-doped zero-dimensional hybrid Cd bromide with efficient green
 emission
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6367
_journal_page_last               6371
_journal_paper_doi               10.1039/D6NJ00543H
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         '0.667(Br4 Cd0.82 Mn0.18), 0.667(C6 H16 N2 O)'
_chemical_formula_sum            'C4 H10.67 Br2.67 Cd0.55 Mn0.12 N1.33 O0.67'
_chemical_formula_weight         369.27
_chemical_name_systematic        30%Mn:C6H14N2O?CdBr4
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-11-04
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-11-04 deposited with the CCDC.	2026-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   13.3857(4)
_cell_length_b                   13.4080(3)
_cell_length_c                   15.7779(4)
_cell_measurement_reflns_used    4517
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.2060
_cell_measurement_theta_min      5.4140
_cell_volume                     2831.75(13)
_computing_cell_refinement       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.118a 64-bit (release 27-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.966
_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     98.00 130.00   0.50    1.18    --  107.94 -84.00  29.00   64
  2  \w     35.00  84.00   0.50    1.18    --  107.94 -84.00  29.00   98
  3  \w     35.00  69.00   0.50    1.18    --  107.94 -61.00-180.00   68
  4  \w     93.00 169.00   0.50    1.18    --  107.94  30.00-180.00  152
  5  \w    103.00 174.00   0.50    1.18    --  107.94  60.00  36.00  142
  6  \w    -29.00  19.00   0.50    0.29    --   46.62 -19.00 -90.00   96
  7  \w    -13.00  13.00   0.50    0.29    --  -46.62  19.00-180.00   52
  8  \w    -65.00 -33.00   0.50    1.18    -- -105.00  61.00-120.00   64
  9  \w    -70.00 -44.00   0.50    1.18    -- -105.00  61.00 -90.00   52
 10  \w    -55.00  23.00   0.50    0.29    --  -46.62  60.00  36.00  156
 11  \w    -63.00 -38.00   0.50    1.18    -- -105.00  61.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0004812000
_diffrn_orient_matrix_UB_12      -0.0908110000
_diffrn_orient_matrix_UB_13      0.0598654000
_diffrn_orient_matrix_UB_21      -0.1017808000
_diffrn_orient_matrix_UB_22      -0.0331382000
_diffrn_orient_matrix_UB_23      -0.0357423000
_diffrn_orient_matrix_UB_31      0.0536735000
_diffrn_orient_matrix_UB_32      -0.0621927000
_diffrn_orient_matrix_UB_33      -0.0683230000
_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  0.0336
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8553
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.728
_diffrn_reflns_theta_min         5.447
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    24.538
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.598
_exptl_crystal_description       block
_exptl_crystal_F_000             2063
_exptl_crystal_preparation       Luminescent
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.130
_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     128
_refine_ls_number_reflns         2764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0473P)^2^+6.6116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2264
_reflns_number_total             2764
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6nj00543h2.cif
_cod_data_source_block           cd64_auto
_cod_depositor_comments
'Adding full bibliography for 7064336--7064337.cif.'
_cod_database_code               7064336
_shelx_shelxl_version_number     2018/3
_cell_oxdiff_angle_alpha         89.985(3)
_cell_oxdiff_angle_beta          89.998(3)
_cell_oxdiff_angle_gamma         89.961(3)
_cell_oxdiff_length_a            13.3884(5)
_cell_oxdiff_length_b            13.4024(5)
_cell_oxdiff_length_c            15.7814(5)
_cell_oxdiff_measurement_reflns_used 4517
_cell_oxdiff_volume              2831.76(17)
_diffrn_oxdiff_digest_hkl
;
01762440d9f6b4ab74ced00b78b632007caf24
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Shared sites
{Cd01, Mn01}
3. Uiso/Uaniso restraints and constraints
Uanis(Cd01) = Uanis(Mn01)
4. Others
 Fixed Sof: Cd01(0.82) Mn01(0.18)
5.a Ternary CH refined with riding coordinates:
 N007(H007)
5.b Secondary CH2 refined with riding coordinates:
 N008(H00A,H00B), C009(H00C,H00D), C00A(H00E,H00F), C00B(H00G,H00H), C00C(H00I,
 H00J), C00D(H00K,H00L), C00E(H00M,H00N)
5.c Idealised tetrahedral OH refined as rotating group:
 O006(H006)
;
_shelx_res_checksum              89805
_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 1.648
_oxdiff_exptl_absorpt_empirical_full_min 0.674