Well-defined indium(III)N-heterocyclic carbene complexes with triflate ligands: structural models for the In(OTf)3 catalyst.
Cotgreave, Jamie H.; Colclough, David; Kociok-Köhn, Gabriele; Ruggiero, Giuseppe; Frost, Christopher G.; Weller, Andrew S.; Dalton transactions (Cambridge, England : 2003)  (2004) 1519–1520; doi:10.1039/b404179h

data_7014230
_publ_section_title
;
 Well-defined indium(III)N-heterocyclic carbene complexes with triflate
 ligands: structural models for the In(OTf)3 catalyst.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1519
_journal_page_last               1520
_journal_paper_doi               10.1039/b404179h
_journal_year                    2004
_chemical_formula_sum            'C25 H29 Cl2 F6 In N2 O6 S2'
_chemical_formula_weight         817.34
_chemical_name_common            'Compound 3'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                85.3780(10)
_cell_angle_beta                 83.6180(10)
_cell_angle_gamma                83.1720(10)
_cell_formula_units_Z            2
_cell_length_a                   9.42300(10)
_cell_length_b                   12.5040(2)
_cell_length_c                   14.5090(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1682.95(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30330
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    1.058
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         9809
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0242P)^2^+0.8895P] where
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                8689
_reflns_number_total             9809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b404179h.txt
_cod_data_source_block           k03asw34
_cod_database_code               7014230