Oxidative addition of SiH4 and GeH4 to Ir(PPh3)2(CO)Cl: structural and spectroscopic evidence for the formation of products derived from cis oxidative addition.
Zuzek, Ashley A.; Parkin, Gerard; Dalton transactions (Cambridge, England : 2003) 44 (2015) 2801–2808; doi:10.1039/c4dt03363a

data_7033409
_publ_section_title
;
 Oxidative addition of SiH4 and GeH4 to Ir(PPh3)2(CO)Cl: structural and
 spectroscopic evidence for the formation of products derived from cis
 oxidative addition.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2801
_journal_page_last               2808
_journal_paper_doi               10.1039/c4dt03363a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C43 H40 Cl Ir O P2 Si'
_chemical_formula_weight         890.43
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-10-30 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4205(15)
_cell_length_b                   17.117(2)
_cell_length_c                   19.045(3)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.09
_cell_measurement_theta_min      2.38
_cell_volume                     3723.0(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1284
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
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_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59511
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.684
_diffrn_reflns_theta_min         1.600
_exptl_absorpt_coefficient_mu    3.810
_exptl_absorpt_correction_T_max  0.7763
_exptl_absorpt_correction_T_min  0.6176
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
_exptl_crystal_F_000             1776
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_exptl_crystal_size_mid          0.100
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_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   -0.017(9)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         11440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0355P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0989
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                8467
_reflns_number_total             11440
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03363a2.cif
_cod_data_source_block           irsis10
_cod_depositor_comments          'Adding full bibliography for 7033409.cif.'
_cod_database_code               7033409
_shelx_estimated_absorpt_t_min   0.618
_shelx_estimated_absorpt_t_max   0.776
_shelxl_version_number           2013-4
_shelx_res_checksum              92736