(N-Phosphinoamidinate)Iron Pre-Catalysts for the Room Temperature Hydrosilylation of Carbonyl Compounds with Broad Substrate Scope at Low Loadings
Ruddy, Adam J.; Kelly, Colin M.; Crawford, Sarah M.; Wheaton, Craig A.; Sydora, Orson L.; Small, Brooke L.; Stradiotto, Mark; Turculet, Laura; Organometallics 32 (2013) 5581–; doi:10.1021/om400883u

data_4081703
_publ_section_title
;
 (N-Phosphinoamidinate)Iron Pre-Catalysts for the Room Temperature
 Hydrosilylation of Carbonyl Compounds with Broad Substrate Scope at Low
 Loadings
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5581
_journal_paper_doi               10.1021/om400883u
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C29 H50 Fe N3 P Si2'
_chemical_formula_weight         583.72
_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                77.5920(10)
_cell_angle_beta                 75.604(2)
_cell_angle_gamma                61.6840(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5120(2)
_cell_length_b                   10.5164(2)
_cell_length_c                   18.0374(4)
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      140.373
_cell_measurement_theta_min      5.091
_cell_volume                     1689.27(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11252
_diffrn_reflns_theta_full        70.23
_diffrn_reflns_theta_max         70.23
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    4.852
_exptl_absorpt_correction_T_max  0.7154
_exptl_absorpt_correction_T_min  0.3345
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         6108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0512P)^2^+0.6957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                5239
_reflns_number_total             6108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400883u_si_002.cif
_cod_data_source_block           2a
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081703