Lead-Free Zero-Dimensional Organic-Copper(I) Halides as Stable and Sensitive X-ray Scintillators.
Xu, Tingting; Li, Yunyun; Nikl, Martin; Kucerkova, Romana; Zhou, Zhengyang; Chen, Jie; Sun, Yi-Yang; Niu, Guangda; Tang, Jiang; Wang, Qian; Ren, Guohao; Wu, Yuntao; ACS applied materials & interfaces 14 (2022) 14157–14164; doi:10.1021/acsami.1c23839

data_4519373
_publ_section_title
;
 Lead-Free Zero-Dimensional Organic-Copper(I) Halides as Stable and
 Sensitive X-ray Scintillators.
;
_journal_issue                   12
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              14157
_journal_page_last               14164
_journal_paper_doi               10.1021/acsami.1c23839
_journal_volume                  14
_journal_year                    2022
_chemical_formula_moiety         'Br2 Cu, C10 H22 N'
_chemical_formula_sum            'C10 H22 Br2 Cu N'
_chemical_formula_weight         379.64
_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
_audit_creation_date             2021-01-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.832
_cell_length_b                   12.061
_cell_length_c                   17.097
_cell_measurement_reflns_used    1637
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.1800
_cell_measurement_theta_min      2.5210
_cell_volume                     2852.254
_computing_cell_refinement       'CrysAlisPro 1.171.41.25a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.25a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.25a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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    -98.19  10.81   0.50   15.00    --  -11.75 -59.25 164.08  218
  2  \w    -98.19  10.81   0.50   15.00    --  -11.75 -59.25  20.08  218
  3  \w    -98.19  10.81   0.50   15.00    --  -11.75 -59.25-123.92  218
  4  \w    -98.19  10.81   0.50   15.00    --  -11.75 -59.25  92.08  218
  5  \w    -98.19  10.81   0.50   15.00    --  -11.75 -59.25 -51.92  218
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0406327000
_diffrn_orient_matrix_UB_12      0.0253261000
_diffrn_orient_matrix_UB_13      0.0218939000
_diffrn_orient_matrix_UB_21      0.0424076000
_diffrn_orient_matrix_UB_22      0.0268195000
_diffrn_orient_matrix_UB_23      0.0188276000
_diffrn_orient_matrix_UB_31      -0.0030536000
_diffrn_orient_matrix_UB_32      0.0356245000
_diffrn_orient_matrix_UB_33      -0.0297881000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1134
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45466
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.382
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.105
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.25a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_F_000             1504
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0194P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0708
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1658
_reflns_number_total             2909
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c23839_si_002.cif
_cod_data_source_block           (Bmpip)2Cu2Br4
_cod_original_cell_volume        2852.1
_cod_database_code               4519373
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 88.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.58
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C005(H00A,H00B), C006(H00C,H00D), C007(H00E,H00F), C008(H00G,H00H), C009(H00I,
 H00J), C00A(H00K,H00L), C00B(H00M,H00N), C00C(H00O,H00P)
2.b Idealised Me refined as rotating group:
 C00D(H00Q,H00R,H00S), C00E(H00T,H00U,H00V)
;
_shelx_res_checksum              2590
_shelx_hkl_checksum              39130
_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 1.948
_oxdiff_exptl_absorpt_empirical_full_min 0.717