Regulating the coordination geometry of polyhedra in zero-dimensional metal halides for tunable emission.
Zhang, Zhipeng; Liao, Jin-Feng; Xing, Guichuan; Nanoscale 15 (2023) 5241–5248; doi:10.1039/d2nr06975j

data_1568466
_publ_section_title
;
 Regulating the coordination geometry of polyhedra in zero-dimensional
 metal halides for tunable emission.
;
_journal_issue                   11
_journal_name_full               Nanoscale
_journal_page_first              5241
_journal_page_last               5248
_journal_paper_doi               10.1039/d2nr06975j
_journal_volume                  15
_journal_year                    2023
_chemical_formula_moiety         'Br11 Pb3, 2(Br4 Zn1), 6(C10 N)'
_chemical_formula_sum            'C60 Br19 N6 Pb3 Zn2'
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_space_group_crystal_system      trigonal
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_space_group_name_Hall           '-P 3 2c'
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Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6272)
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2023-01-31 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;
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_diffrn_measured_fraction_theta_full 0.997
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_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_max         74.076
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_exptl_absorpt_coefficient_mu    15.237
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'w=1/[\s^2^(Fo^2^)+(0.1116P)^2^+13.8047P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 1568465--1568467.cif.'
_cod_original_cell_volume        6334.78(19)
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_olex2_refinement_description
;
1. Restrained distances
 C4-C3 = C4-C5 = C3-C2 = C2-C1 = C1-N1 = N1-C5
 1.54 with sigma of 0.02
 C8-C9
 1.45 with sigma of 0.02
 C10-C9
 1.45 with sigma of 0.02
 C10-C8
 2.3 with sigma of 0.02
 C7-C9
 2.3 with sigma of 0.02
 C7-N1
 1.5 with sigma of 0.02
 C1-C7
 2.3 with sigma of 0.02
 C4-C2 = C4-N1 = C3-C1 = C2-N1 = C1-C5
 2.54 with sigma of 0.04
 C4-C3 \\sim C3-C2 \\sim C2-C1 \\sim C1-N1 \\sim N1-C5 \\sim C5-C4
 with sigma of 0.02
 C4-N1 \\sim C2-N1 \\sim C3-C5 \\sim C3-C1 \\sim C1-C5 \\sim C4-C2
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
C4 \\sim C3 \\sim C2 \\sim C1 \\sim N1 \\sim C5: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C5 \\sim C4 \\sim C3 \\sim C2 \\sim N1 \\sim C1 \\sim C7 \\sim C6 \\sim C8
\\sim C9 \\sim C10: within 1.7A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 1.7A
3. Rigid body (RIGU) restrains
 C4, C3, C2, C1, N1, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              62970
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_olex2_submission_special_instructions 'No special instructions were received'