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_4073200
_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(C25 H25 Cl Cr N O3 Rh), C7 H8'
_chemical_formula_sum            'C28.5 H29 Cl Cr N O3 Rh'
_chemical_formula_weight         623.89
_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                73.6100(10)
_cell_angle_beta                 77.8370(10)
_cell_angle_gamma                85.6410(10)
_cell_formula_units_Z            4
_cell_length_a                   12.8340(10)
_cell_length_b                   14.2510(10)
_cell_length_c                   15.4330(10)
_cell_measurement_reflns_used    9303
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     2646.8(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 .996
_diffrn_measured_fraction_theta_max .996
_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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33109
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  0.8177
_exptl_absorpt_correction_T_min  0.7836
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.313
_refine_diff_density_min         -1.014
_refine_diff_density_rms         .090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         15413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.018
_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^+0.2943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                12389
_reflns_number_total             15413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070170l-file009.cif
_cod_data_source_block           2b
_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_original_formula_sum        'C28.50 H29 Cl Cr N O3 Rh'
_cod_database_code               4073200