Efficient single-phase tunable dual-color emission copper(I) scintillators for X-ray imaging.
Wang, Yihao; Yan, Zhengguang; Li, Chen; Du, Yiping; Xiao, Jiawen; Dalton transactions (Cambridge, England : 2003) 54 (2025) 11732–11742; doi:10.1039/d5dt01122a

data_7719113
_publ_section_title
;
 Efficient single-phase tunable dual-color emission copper(I)
 scintillators for X-ray imaging.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11732
_journal_page_last               11742
_journal_paper_doi               10.1039/d5dt01122a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Cu I2.5, 0.5(I), 2(C4 H10 N O), 0.5(H2 O)'
_chemical_formula_sum            'C8 H21 Cu I3 N2 O2.5'
_chemical_formula_weight         629.51
_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   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2lc527
_audit_creation_date             2024-10-24
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-04-12 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.587(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.8208(3)
_cell_length_b                   23.0476(9)
_cell_length_c                   21.3553(10)
_cell_measurement_reflns_used    19046
_cell_measurement_temperature    293.02(10)
_cell_measurement_theta_max      28.8690
_cell_measurement_theta_min      3.9060
_cell_volume                     3319.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_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_environment      air
_diffrn_ambient_temperature      293.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3376
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.931
_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    -84.00  14.00   1.00    5.00    --  -10.12 -38.00-180.00   98
  2  \w    -15.00  30.00   1.00    5.00    --  -10.12 -99.00 -60.00   45
  3  \w     39.00 100.00   1.00    5.00    --   10.90 178.00 -60.00   61
  4  \w    -14.00  85.00   1.00    5.00    --   10.90  38.00 150.00   99
  5  \w    -30.00  91.00   1.00    5.00    --   10.90  19.00  60.00  121
  6  \w    -43.00  21.00   1.00    5.00    --  -10.12  77.00   0.00   64
  7  \w    -43.00  21.00   1.00    5.00    --  -10.12  77.00 120.00   64
  8  \w    -42.00 -17.00   1.00    5.00    --  -10.12 -77.00 120.00   25
  9  \w     -9.00  54.00   1.00    5.00    --   10.90-107.00 -15.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0319691000
_diffrn_orient_matrix_UB_12      0.0168866000
_diffrn_orient_matrix_UB_13      0.0273444000
_diffrn_orient_matrix_UB_21      0.0217251000
_diffrn_orient_matrix_UB_22      -0.0257188000
_diffrn_orient_matrix_UB_23      0.0179008000
_diffrn_orient_matrix_UB_31      0.0979049000
_diffrn_orient_matrix_UB_32      0.0001826000
_diffrn_orient_matrix_UB_33      -0.0075412000
_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  0.0423
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29384
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.594
_diffrn_reflns_theta_min         3.392
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.892
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.519
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.623
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         4364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0214P)^2^+7.3747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0587
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3517
_reflns_number_total             4364
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01122a3.cif
_cod_data_source_block           1_autored
_cod_depositor_comments
'Adding full bibliography for 7719113--7719115.cif.'
_cod_original_formula_sum        'C8 H21 Cu I3 N2 O2.50'
_cod_database_code               7719113
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.518
_shelx_estimated_absorpt_t_min   0.468
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H3C(0.5) H3D(0.5)
3.a Riding coordinates:
 O3(H3C,H3D)
3.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C1(H1C,H1D), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), N2(H2C,H2D),
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
;
_shelx_res_checksum              90426
_shelx_hkl_checksum              3923
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.381
_oxdiff_exptl_absorpt_empirical_full_min 0.549