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_7023573
_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         'C41 H35 Br5 Gd2 N12 O8 S2'
_chemical_formula_sum            'C110 H142 Br10 Gd4 N24 O30 S18'
_chemical_formula_weight         4285.66
_chemical_name_common
' [ [{{Gd(DMSO)}2(HBr3L')(H3Br2L'')}2({mu-}OH)2 ]~18 DMSO '
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.997(3)
_cell_angle_beta                 85.829(3)
_cell_angle_gamma                74.383(3)
_cell_formula_units_Z            1
_cell_length_a                   14.5406(5)
_cell_length_b                   15.8933(6)
_cell_length_c                   18.2622(7)
_cell_measurement_reflns_used    6117
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.3617
_cell_measurement_theta_min      2.7352
_cell_volume                     3907.0(3)
_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      110(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       '974 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  0.0968
_diffrn_reflns_av_sigmaI/netI    0.2638
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51426
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    4.545
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            dark-orange
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.014
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         13743
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.806
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                5872
_reflns_number_total             13743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51490k.txt
_cod_data_source_block           6
_cod_original_cell_volume        3907.0(2)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023573