Stereoselective “Electrophilic” Cyclometalation of Planar-Prochiral (η6-Arene)tricarbonylchromium Complexes with Asymmetric Metal Centers: pseudo-T-4 [Cp*RhCl2]2and [Cp*IrCl2]2
Scheeren, Carla; Maasarani, Fida; Hijazi, Akram; Djukic, Jean-Pierre; Pfeffer, Michel; Zarić, Snežana D.; Le Goff, Xavier-Frédéric; Ricard, Louis; Organometallics 26 (2007) 3336–; doi:10.1021/om070170l

data_4073201
_publ_section_title
;
 Stereoselective &#x201C;Electrophilic&#x201D; Cyclometalation of
 Planar-Prochiral (\h6-Arene)tricarbonylchromium Complexes with Asymmetric
 Metal Centers:&#x00A0; pseudo-T-4 [Cp*RhCl2]2and [Cp*IrCl2]2
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3336
_journal_paper_doi               10.1021/om070170l
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         2(C25H25ClCrIrNO3),3(CH2Cl2)?
_chemical_formula_sum            'C26.5 H28 Cl4 Cr Ir N O3'
_chemical_formula_weight         794.50
_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                 105.962(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.086(5)
_cell_length_b                   11.191(5)
_cell_length_c                   15.171(5)
_cell_measurement_reflns_used    8194
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     5727(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14811
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    5.424
_exptl_absorpt_correction_T_max  0.8993
_exptl_absorpt_correction_T_min  0.3560
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.209
_refine_diff_density_min         -1.891
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.00011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         8360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                7208
_reflns_number_total             8360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070170l-file009.cif
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'C2/c     '
_cod_original_formula_sum        'C26.50 H28 Cl4 Cr Ir N O3'
_cod_database_code               4073201