Addition of CO2to Alkyl Iron Complexes, Fe(PP)2Me2
Allen, Olivia R.; Dalgarno, Scott J.; Field, Leslie D.; Jensen, Paul; Turnbull, Anthony J.; Willis, Anthony C.; Organometallics 27 (2008) 2092–; doi:10.1021/om800091a

data_4071293
_publ_section_title
;
 Addition of CO2to Alkyl Iron Complexes, Fe(PP)2Me2
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2092
_journal_paper_doi               10.1021/om800091a
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C22 H54 Fe P4'
_chemical_formula_sum            'C22 H54 Fe P4'
_chemical_formula_weight         498.38
_chemical_name_systematic
; 
 ? 
;
_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                77.903(2)
_cell_angle_beta                 89.807(2)
_cell_angle_gamma                68.634(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5930(4)
_cell_length_b                   10.2012(4)
_cell_length_c                   19.5659(10)
_cell_measurement_temperature    223(2)
_cell_volume                     1375.59(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'XSEED (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f + \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17578
_diffrn_reflns_theta_full        24.63
_diffrn_reflns_theta_max         24.63
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4530
_refine_ls_number_restraints     568
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0223P)^2^+2.2771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                4004
_reflns_number_total             4530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800091a-file002.cif
_cod_data_source_block           k49_05
_cod_original_cell_volume        1375.59(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4071293