Highly Active Iridium Catalysts for Alkane Dehydrogenation. Synthesis and Properties of Iridium Bis(phosphine) Pincer Complexes Based on Ferrocene and Ruthenocene
Kuklin, Sergey A.; Sheloumov, Alexey M.; Dolgushin, Fedor M.; Ezernitskaya, Mariam G.; Peregudov, Alexander S.; Petrovskii, Pavel V.; Koridze, Avthandil A.; Organometallics 25 (2006) 5466–; doi:10.1021/om060715w

data_4074505
_publ_section_title
;
 Highly Active Iridium Catalysts for Alkane Dehydrogenation. Synthesis and
 Properties of Iridium Bis(phosphine) Pincer Complexes Based on Ferrocene
 and Ruthenocene
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5466
_journal_paper_doi               10.1021/om060715w
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C29 H48 Cl Fe Ir O P2, C6 H6'
_chemical_formula_sum            'C35 H54 Cl Fe Ir O P2'
_chemical_formula_weight         836.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3714(8)
_cell_length_b                   16.3972(10)
_cell_length_c                   16.3690(9)
_cell_measurement_reflns_used    9588
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      2.2
_cell_volume                     3578.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      115(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29561
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    4.310
_exptl_absorpt_correction_T_max  0.433
_exptl_absorpt_correction_T_min  0.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         3.172
_refine_diff_density_min         -2.054
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         9436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+6.2922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                8312
_reflns_number_total             9436
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om060715wsi20060807_114556.cif
_cod_data_source_block           irclhm
_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      'P 21/c'
_cod_database_code               4074505