Beyond click chemistry^ spontaneous C-triazolyl transfer from copper to rhenium and transformation into mesoionic C-triazolylidene carbene
Celedonio M. Alvarez; Luis A. Garcia-Escudero; Raul Garcia-Rodriguez; Daniel Miguel; Chem.Commun. 48 (2012) 7209–; doi:10.1039/c2cc32725b

data_7107971
_publ_section_title
;
 Beyond click chemistry^ spontaneous C-triazolyl transfer from copper to
 rhenium and transformation into mesoionic C-triazolylidene carbene
;
_journal_name_full               Chem.Commun.
_journal_page_first              7209
_journal_paper_doi               10.1039/c2cc32725b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C12 H11 Br N5 O3 Re'
_chemical_formula_weight         539.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.093(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9080(11)
_cell_length_b                   9.1333(5)
_cell_length_c                   13.1805(7)
_cell_measurement_reflns_used    3997
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4313
_cell_measurement_theta_min      2.2254
_cell_volume                     1642.98(18)
_computing_cell_refinement
;
'Wed Sep 14 11:42:31 2011'
;
_computing_data_collection
;
'Wed Sep 14 11:42:31 2011'
;
_computing_data_reduction
;
'Wed Sep 14 11:42:31 2011'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4757
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8215
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.50
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    9.846
_exptl_absorpt_correction_T_max  0.508
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
'Wed Sep 14 11:42:31 2011'
;
_exptl_crystal_density_diffrn    2.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.3549
_exptl_crystal_size_mid          0.1688
_exptl_crystal_size_min          0.0922
_refine_diff_density_max         2.068
_refine_diff_density_min         -2.253
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0420P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                2970
_reflns_number_total             3863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32725b.txt
_cod_data_source_block           Compound_2_lg241b
_cod_original_cell_volume        1642.99(18)
_cod_database_code               7107971