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_7719115
_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
'Br5 Cu2, 4(C4 H10 N O), Br, 3.104(H1.289 O0.322)'
_chemical_formula_sum            'C16 H44 Br6 Cu2 N4 O5'
_chemical_formula_weight         979.09
_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   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2lc538
_audit_creation_date             2025-05-30
_audit_creation_method
;FinalCif V138 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-07-01 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                105.778(3)
_cell_angle_beta                 104.598(2)
_cell_angle_gamma                101.286(2)
_cell_formula_units_Z            1
_cell_length_a                   6.7234(2)
_cell_length_b                   11.1613(3)
_cell_length_c                   11.6567(4)
_cell_measurement_reflns_used    12637
_cell_measurement_temperature    293.3(4)
_cell_measurement_theta_max      28.5880
_cell_measurement_theta_min      3.6000
_cell_volume                     781.13(5)
_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      293.3(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3376
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_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    -86.00 -43.00   1.00    8.00    --  -10.04 154.00  92.03   43
  2  \w    -81.00 -38.00   1.00    8.00    --  -10.04 148.00 -82.04   43
  3  \w    -17.00  84.00   1.00    8.00    --   10.82  57.00 -30.00  101
  4  \w    -17.00  84.00   1.00    8.00    --   10.82  57.00  90.00  101
  5  \w    -42.00  43.00   1.00    8.00    --   10.82 -77.00  60.00   85
  6  \w    -42.00  43.00   1.00    8.00    --   10.82 -77.00 -60.00   85
  7  \w    -42.00  43.00   1.00    8.00    --   10.82 -77.00-180.00   85
  8  \w    -17.00  84.00   1.00    8.00    --   10.82  57.00-150.00  101
  9  \w    -43.00  21.00   1.00    8.00    --  -10.04  77.00-180.00   64
 10  \w    -83.00 -41.00   1.00    8.00    --  -10.04 151.00-131.55   42
 11  \w    -42.00  23.00   1.00    8.00    --  -10.04 -77.00-180.00   65
 12  \w    -82.00 -39.00   1.00    8.00    --  -10.04 149.00 156.90   43
 13  \w      9.00  70.00   1.00    8.00    --   10.82-131.00 -49.00   61
 14  \w     13.00  75.00   1.00    8.00    --   10.82-138.00 134.00   62
 15  \w    -42.00  23.00   1.00    8.00    --  -10.04 -77.00  30.00   65
 16  \w    -77.00 -46.00   1.00    8.00    --   10.82   0.00-150.00   31
 17  \w    -77.00  99.00   1.00    8.00    --   10.82   0.00-180.00  176
;
_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      0.0435865000
_diffrn_orient_matrix_UB_12      0.0402041000
_diffrn_orient_matrix_UB_13      0.0642363000
_diffrn_orient_matrix_UB_21      0.0255674000
_diffrn_orient_matrix_UB_22      0.0551473000
_diffrn_orient_matrix_UB_23      -0.0183730000
_diffrn_orient_matrix_UB_31      -0.1018417000
_diffrn_orient_matrix_UB_32      0.0092372000
_diffrn_orient_matrix_UB_33      -0.0012498000
_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  0.0543
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.997
_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       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27554
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.603
_diffrn_reflns_theta_min         3.303
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.065
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13920
_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    2.081
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.974
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         4105
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0765
_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^)+18.1322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.1849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3457
_reflns_number_total             4105
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01122a3.cif
_cod_data_source_block           2_auto
_cod_depositor_comments
'Adding full bibliography for 7719113--7719115.cif.'
_cod_original_cell_volume        781.13(4)
_cod_database_code               7719115
_diffrn_oxdiff_ac3_digest_hkl    41dc12277604d785ec8e37c4d1e893d983b4d5
_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. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3) = Uanis(O4)
3. Others
 Sof(H4C)=Sof(H4D)=1-FVAR(1)
 Sof(O4)=0.5*(1-FVAR(2))
 Sof(O3)=0.5*FVAR(2)
 Sof(H3C)=Sof(H3D)=FVAR(1)
 Fixed Sof: Br4(0.41) Br5(0.09)
 Fixed X: O3(0.280066) O4(0.14705)
 Fixed Y: O3(0.513083) O4(0.54904)
 Fixed Z: O3(0.05013) O4(-0.008739)
4.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2C,H2D), C2(H2A,H2B), C8(H8A,H8B), C1(H1C,H1D), C4(H4A,H4B),
 C7(H7A,H7B), C5(H5A,H5B), C3(H3A,H3B), C6(H6A,H6B)
;
_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 4.459
_oxdiff_exptl_absorpt_empirical_full_min 0.538
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.385
_shelx_estimated_absorpt_t_max   0.435
_shelx_res_checksum              8130
_shelx_hkl_checksum              79063