Exploring 0D lead-free metal halide with highly efficient blue light emission and high-sensitivity photodetection.
Wang, Yu-Yin; Kang, Huai-Yuan; Zhang, Shao-Ya; Qu, Hao; Zhu, Lin; Zhao, Dan; Li, Xian-Feng; Lei, Xiao-Wu; Yue, Cheng-Yang; Chemical communications (Cambridge, England) 60 (2024) 2784–2787; doi:10.1039/d3cc06010a

data_7132913
_publ_section_title
;
 Exploring 0D lead-free metal halide with highly efficient blue light
 emission and high-sensitivity photodetection.
;
_journal_issue                   20
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2784
_journal_page_last               2787
_journal_paper_doi               10.1039/d3cc06010a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'Br4 Zn, C10 H14 F N2'
_chemical_formula_sum            'C10 H14 Br4 F N2 Zn'
_chemical_formula_weight         566.24
_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
_audit_creation_date             2023-10-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-11 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.2500(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0955(3)
_cell_length_b                   20.9526(8)
_cell_length_c                   9.8012(3)
_cell_measurement_reflns_used    7455
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.34
_cell_volume                     1624.64(10)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25662
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.303
_diffrn_reflns_theta_min         2.338
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.344
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3925
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1355 before and 0.0651 after correction.
The Ratio of minimum to maximum transmission is 0.5264.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light gray'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    2.315
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         4032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0425P)^2^+0.2705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0890
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2828
_reflns_number_total             4032
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc06010a2.cif
_cod_data_source_block           '[F-PPA]ZnBr4'
_cod_database_code               7132913
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.397
_shelx_estimated_absorpt_t_min   0.397
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C8(H8A,H8B), C10(H10A,H10B), C9(H9A,H9B), C7(H7A,H7B)
1.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C1(H1), C2(H2)
;
_shelx_res_checksum              12225
_olex2_submission_special_instructions 'No special instructions were received'