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_4519374
_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, C24 H20 P'
_chemical_formula_sum            'C24 H20 Br2 Cu P'
_chemical_formula_weight         562.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.217(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3658(9)
_cell_length_b                   18.3538(14)
_cell_length_c                   13.6212(12)
_cell_measurement_temperature    293(2)
_cell_volume                     2288.4(4)
_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_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30086
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        23.255
_diffrn_reflns_theta_max         23.255
_diffrn_reflns_theta_min         1.890
_exptl_absorpt_coefficient_mu    4.523
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_F_000             1112
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0240P)^2^+1.1244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2190
_reflns_number_total             3287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c23839_si_003.cif
_cod_data_source_block           PPh4CuBr2
_cod_database_code               4519374
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E),
 C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S)
;
_shelx_res_checksum              76126
_shelx_hkl_checksum              89202
_olex2_submission_special_instructions 'No special instructions were received'