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_7107974
_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            'C22 H21 B Cl2 F4 N5 O3 Re'
_chemical_formula_weight         747.35
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 113.570(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   33.0420(7)
_cell_length_b                   13.0010(2)
_cell_length_c                   27.7310(7)
_cell_measurement_reflns_used    7757
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.8719
_cell_measurement_theta_min      2.7327
_cell_volume                     10918.8(5)
_computing_cell_refinement
;
'Tue Nov 29 13:14:35 2011'
;
_computing_data_collection
;
'Tue Nov 29 13:14:35 2011'
;
_computing_data_reduction
;
'Tue Nov 29 13:14:35 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 0.965
_diffrn_measured_fraction_theta_max 0.965
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            21036
_diffrn_reflns_theta_full        75.05
_diffrn_reflns_theta_max         75.05
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    11.061
_exptl_absorpt_correction_T_max  0.397
_exptl_absorpt_correction_T_min  0.173
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
'Tue Nov 29 13:14:35 2011'
;
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5792
_exptl_crystal_size_max          0.2900
_exptl_crystal_size_mid          0.1645
_exptl_crystal_size_min          0.1179
_refine_diff_density_max         1.700
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         10871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0620P)^2^+22.5449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                8084
_reflns_number_total             10871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32725b.txt
_cod_data_source_block           Compound_7_lg612c
_cod_original_cell_volume        10918.8(4)
_cod_database_code               7107974