Unusual Hydrogenation of Fumarate Anion Followed by Metal−Carbon Bond Formation: Synthesis and Characterization of Two Metallochelates
Bar, Arun Kumar; Chakrabarty, Rajesh; Mukherjee, Partha Sarathi; Organometallics 27 (2008) 3806–; doi:10.1021/om800341p

data_4071727
_publ_section_title
;
 Unusual Hydrogenation of Fumarate Anion Followed by Metal&#x2212;Carbon
 Bond Formation: Synthesis and Characterization of Two Metallochelates
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3806
_journal_paper_doi               10.1021/om800341p
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C34 H28 Fe O2 P2, H2 O'
_chemical_formula_sum            'C34 H30 Fe O3 P2'
_chemical_formula_weight         604.37
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.930(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.552(6)
_cell_length_b                   10.590(3)
_cell_length_c                   12.220(3)
_cell_measurement_reflns_used    721
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      1.8
_cell_volume                     2902.8(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0790
_diffrn_reflns_av_sigmaI/netI    0.0952
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24852
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.9246
_exptl_absorpt_correction_T_min  0.7412
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         6856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0735
_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^)+(0.0579P)^2^+0.2144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                3781
_reflns_number_total             6856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800341p-file001.cif
_cod_data_source_block           complex-3
_cod_original_cell_volume        2902.7(13)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4071727