Oxidant-induced intramolecular triazole formation.
Abraham, Maria L.; Schulze, A. Carina; Korthaus, Alexander; Oppel, Iris M.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 16066–16072; doi:10.1039/c3dt51490k

data_7023572
_publ_section_title
;
 Oxidant-induced intramolecular triazole formation.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16066
_journal_page_last               16072
_journal_paper_doi               10.1039/c3dt51490k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C82 H70 Br10 Eu4 N24 O16 S4, 12(C2 H6 O S)'
_chemical_formula_sum            'C106 H142 Br10 Eu4 N24 O28 S16'
_chemical_formula_weight         4120.34
_chemical_name_common
'[{{Eu(DMSO)}2(HBr3L')(H3Br2L'')}2({mu-}OH)2 ] 18 DMSO'
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                74.988(3)
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_cell_formula_units_Z            1
_cell_length_a                   14.4400(5)
_cell_length_b                   15.7422(6)
_cell_length_c                   18.2586(6)
_cell_measurement_reflns_used    7486
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.9071
_cell_measurement_theta_min      2.9033
_cell_volume                     3882.3(2)
_computing_cell_refinement       'CrysAlis RED 1.171.32.24 Oxford Diffraction'
_computing_data_collection       'CrysAlis CCD 1.171.32.24 Oxford Diffraction'
_computing_data_reduction        'CrysAlis RED 1.171.32.24 Oxford Diffraction'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Sapphire2-CCD, Oxford Diffraction'
_diffrn_measurement_method       '736 images at 1.0 deg in \w and 45 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_sigmaI/netI    0.1996
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_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
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_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43697
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    4.451
_exptl_absorpt_correction_T_max  0.8900
_exptl_absorpt_correction_T_min  0.4954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.3415
_exptl_crystal_size_mid          0.1546
_exptl_crystal_size_min          0.0265
_platon_squeeze_details
;
;
_refine_diff_density_max         1.320
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         13662
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                6869
_reflns_number_total             13662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51490k.txt
_cod_data_source_block           5-eu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023572