Insertion of CO2, CS2, and COS into Iron(II)-Hydride Bonds
Leslie D. Field; Eric T. Lawrenz; Warren J. Shaw; Peter Turner; Inorganic Chemistry 39 (2000) 5632–5638; doi:10.1021/ic991399z

data_4321675
_publ_contact_author_address
;    
    School of Chemistry, University of Sydney, Sydney
    NSW 2006, Australia
;
_publ_contact_author_email       l.field@chem.usyd.edu.au
_publ_contact_author_fax         '+61 2 9351 6650'
_publ_contact_author_name        'Prof. Leslie D. Field'
_publ_contact_author_phone       '+61 2 9351 2060, +61 2 9351 3951'
_publ_section_title
;
 Insertion of CO2, CS2, and COS into Iron(II)-Hydride Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5632
_journal_page_last               5638
_journal_paper_doi               10.1021/ic991399z
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C13 H34 Fe O P4 S'
_chemical_formula_weight         418.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 108.337(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.1418(14)
_cell_length_b                   16.9976(17)
_cell_length_c                   18.2308(18)
_cell_measurement_reflns_used    4436
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.507
_cell_measurement_theta_min      2.641
_cell_volume                     4159.7(7)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        'SAINT and XPREP'
_computing_molecular_graphics    'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38579
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0.0
_diffrn_standards_number         325
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         9944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0508P)^2^+1.8264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                7295
_reflns_number_total             9944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991399z.cif
_cod_data_source_block           ldf104
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               4321675