Alkoxy/siloxy group exchange in the system vinyltrialkoxysilane‒iridium(I) siloxide complex
Kownacki, Ireneusz; Marciniec, Bogdan; Kubicki, Maciej; Chemical Communications (Cambridge, United Kingdom)  (2003) 76–77; doi:10.1039/b208603b

data_7113901
_publ_section_title
;
 Alkoxy/siloxy group exchange in the system
 vinyltrialkoxysilane--iridium(I) siloxide complex
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   1
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              76
_journal_page_last               77
_journal_paper_doi               10.1039/b208603b
_journal_year                    2003
_chemical_formula_sum            'C20 H34 Ir2 O2'
_chemical_formula_weight         690.87
_chemical_name_systematic
;
 bis-(1,5-cyclooctadiene)-di-\m-(ethoxy)diirydium (I)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 93.558(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5233(9)
_cell_length_b                   6.4252(4)
_cell_length_c                   12.5949(9)
_cell_measurement_reflns_used    650
_cell_measurement_theta_max      17
_cell_measurement_theta_min      4
_cell_volume                     1011.49(12)
_computing_cell_refinement       'CrysAlisCCD (Oxford Diffraction, 2000)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2001)'
_computing_data_reduction        'CrysAlisRed (Oxford Diffraction, 2000)'
_computing_structure_refinement
;
SHELXL-97 (Program for the Refinement of Crystal Structures. 
University of G\"ottingen, Germany (1997))
;
_computing_structure_solution
;
SHELXS-97 (G.M. Sheldrick, Acta Cryst A46 (1990), 467)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
;
four-circle diffractometer  with CCD detector
;
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.080
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7276
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_exptl_absorpt_coefficient_mu    13.152
_exptl_absorpt_correction_T_max  0.20
_exptl_absorpt_correction_T_min  0.14
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.268
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.716
_refine_diff_density_min         -2.199
_refine_diff_density_rms         0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1758
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0300P)^2^+30.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1319
_reflns_number_total             1758
_cod_duplicate_entry             7103621
_cod_data_source_file            b208603b.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7113901