[Cp*IrCl2]2-Assisted C⋮C Bond Cleavage with Water: An Experimental and Computational Study
Sridevi, Venugopal Shanmugham; Fan, Wai Yip; Leong, Weng Kee; Organometallics 26 (2007) 1173–; doi:10.1021/om0610445

data_4072800
_publ_section_title
;
 [Cp*IrCl2]2-Assisted C&#x22EE;C Bond Cleavage with Water: An Experimental
 and Computational Study
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1173
_journal_paper_doi               10.1021/om0610445
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C22 H26 Cl Fe Ir O'
_chemical_formula_weight         589.93
_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                98.916(2)
_cell_angle_beta                 103.329(2)
_cell_angle_gamma                98.601(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5593(5)
_cell_length_b                   10.4598(8)
_cell_length_c                   13.2612(9)
_cell_measurement_reflns_used    2102
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.51
_cell_measurement_theta_min      2.31
_cell_volume                     989.07(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10685
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    7.597
_exptl_absorpt_correction_T_max  0.9279
_exptl_absorpt_correction_T_min  0.4625
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.298
_refine_diff_density_min         -5.635
_refine_diff_density_rms         0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.318
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4042
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.317
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+8.7784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                3761
_reflns_number_total             4042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0610445si20070108_094412.cif
_cod_data_source_block           sd31
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4072800