Luminescent polymorphic aggregates of trinuclear Cu(I)-pyrazolate tuned by intertrimeric CuN<sub>Py</sub> weak coordination bonds.
Zhan, Shun-Ze; Chen, Wei; Zheng, Ji; Ng, Seik Weng; Li, Dan; Dalton transactions (Cambridge, England : 2003) 50 (2021) 1733–1739; doi:10.1039/d0dt03661g

data_7706221
_publ_section_title
;
 Luminescent polymorphic aggregates of trinuclear Cu(I)-pyrazolate tuned
 by intertrimeric CuN<sub>Py</sub> weak coordination bonds.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1733
_journal_page_last               1739
_journal_paper_doi               10.1039/d0dt03661g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'Cu3 (C10 H10 N3 S)3, (C2 H6 O)'
_chemical_formula_sum            'C32 H36 Cu3 N9 O S3'
_chemical_formula_weight         849.50
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2020-12-21 deposited with the CCDC.	2020-12-24 downloaded from the CCDC.
;
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_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
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_diffrn_ambient_temperature      100(2)
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_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_number            14430
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_diffrn_source                   'fine-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.67a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       irregular
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.500
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_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+0.5649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                6619
_reflns_number_total             7725
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03661g2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7706219--7706223.cif.'
_cod_database_code               7706221
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.429
_shelx_estimated_absorpt_t_max   0.580
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