Formation of CoordinatedC-Nitroso Compounds by Reaction of K[IrCl5NO] with Alkenes
Escola, Natalia; Llebaría, Analuz; Leitus, Gregory; Doctorovich, Fabio; Organometallics 25 (2006) 3799–; doi:10.1021/om060141v

data_4075226
_publ_section_title
;
 Formation of CoordinatedC-Nitroso Compounds by Reaction of K[IrCl5NO]
 with Alkenes
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3799
_journal_paper_doi               10.1021/om060141v
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C36 H34 As Cl5 Ir N2 O'
_chemical_formula_weight         955.02
_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                93.68(3)
_cell_angle_beta                 92.09(3)
_cell_angle_gamma                92.55(3)
_cell_formula_units_Z            4
_cell_length_a                   9.5360(19)
_cell_length_b                   13.146(3)
_cell_length_c                   28.721(6)
_cell_measurement_temperature    120(2)
_cell_volume                     3586.7(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7891
_diffrn_reflns_theta_full        21.26
_diffrn_reflns_theta_max         21.26
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    5.043
_exptl_absorpt_correction_T_max  0.6325
_exptl_absorpt_correction_T_min  0.1518
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.400
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         7891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0576P)^2^+15.1298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                6867
_reflns_number_total             7891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060141vsi20060214_093401.cif
_cod_data_source_block           m618a
_cod_original_cell_volume        3586.7(12)
_cod_database_code               4075226