Zero-dimensional organic–inorganic hybrid zinc halide with stable broadband blue light emissions
Zhang, Jie; Ma, Yu-Xin; Wu, Ming; He, Qing; Chen, Shuya; Ju, Ping; He, Yuan-Chun; Lei, Xiaowu; CrystEngComm 26 (2024) 6585–6590; doi:10.1039/D4CE00841C

data_7249555
_publ_section_title
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 Zero-dimensional organic--inorganic hybrid zinc halide with stable
 broadband blue light emissions
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_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              6585
_journal_page_last               6590
_journal_paper_doi               10.1039/D4CE00841C
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C11 H18 Br4 N2 Zn'
_chemical_formula_sum            'C11 H18 Br4 N2 Zn'
_chemical_formula_weight         563.28
_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             2023-12-20
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
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_audit_update_record
;
2024-06-30 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 105.9280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1323(3)
_cell_length_b                   16.4609(6)
_cell_length_c                   13.2339(5)
_cell_measurement_reflns_used    8415
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.163
_cell_measurement_theta_min      2.604
_cell_volume                     1703.54(11)
_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      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27066
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         2.475
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    10.810
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.3680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1503 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.4934.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.196
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   0.7458
_exptl_transmission_factor_min   0.3680
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.0022(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   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         4387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0285P)^2^+1.6566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3102
_reflns_number_total             4387
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00841c2.cif
_cod_data_source_block           230308j7311_0m
_cod_depositor_comments
'Adding full bibliography for 7249552--7249555.cif.'
_cod_database_code               7249555
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.233
_shelx_estimated_absorpt_t_min   0.200
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), N1(H1C,H1D), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
1.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10)
1.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
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_shelx_res_checksum              87076
_shelx_hkl_checksum              18746
_olex2_submission_special_instructions 'No special instructions were received'