Peripheral mechanism of a carbonyl hydrosilylation catalysed by an SiNSi iron pincer complex
Metsänen, Toni T.; Gallego, Daniel; Szilvási, Tibor; Driess, Matthias; Oestreich, Martin; Chem. Sci. 6 (2015) 7143–; doi:10.1039/C5SC02855H

data_1531038
_publ_section_title
;
 Peripheral mechanism of a carbonyl hydrosilylation catalysed by an SiNSi
 iron pincer complex
;
_journal_issue                   12
_journal_name_full               'Chem. Sci.'
_journal_page_first              7143
_journal_paper_doi               10.1039/C5SC02855H
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C107 H168 Fe2 N14 P2 Si6'
_chemical_formula_weight         1992.73
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_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
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_atom_sites_solution_secondary   difmap
_audit_creation_method
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
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_audit_update_record
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2015-07-31 deposited with the CCDC.
2015-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                73.555(4)
_cell_angle_beta                 75.604(4)
_cell_angle_gamma                74.650(4)
_cell_formula_units_Z            1
_cell_length_a                   11.5288(5)
_cell_length_b                   12.5203(5)
_cell_length_c                   21.1550(11)
_cell_measurement_reflns_used    5661
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.1770
_cell_measurement_theta_min      3.7560
_cell_volume                     2774.0(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5435
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18617
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         3.76
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.379
_exptl_absorpt_correction_T_max  0.8767
_exptl_absorpt_correction_T_min  0.3116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1074
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         9988
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                7838
_reflns_number_total             9988
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc02855h2.cif
_cod_data_source_block           p-1
_cod_depositor_comments          'Adding full bibliography for 1531038.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1531038