Bis and tris(oxalato)ferrate(iii) complexes as precursors of polynuclear compounds
Armentano, Donatella; De Munno, Giovanni; Lloret, Francesc; Julve, Miguel; CrystEngComm 7 (2005) 57–; doi:10.1039/b417251e

data_7203705
_publ_section_title
;
 Bis and tris(oxalato)ferrate(iii) complexes as precursors of
 polynuclear compounds
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              57
_journal_paper_doi               10.1039/b417251e
_journal_volume                  7
_journal_year                    2005
_chemical_formula_sum            'C40 H30 As Fe N2 O9'
_chemical_formula_weight         813.43
_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                103.57(3)
_cell_angle_beta                 99.94(3)
_cell_angle_gamma                105.77(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4991(19)
_cell_length_b                   14.279(3)
_cell_length_c                   14.557(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      15
_cell_volume                     1787.2(8)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'R3m/V automatic four-circle diffractometer'
_diffrn_measurement_method       omega/2-theta-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7663
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        2.4
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_max  0.7669
_exptl_absorpt_correction_T_min  0.5409
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0688P)^2^+1.0123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1424
_reflns_number_gt                4854
_reflns_number_total             7058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b417251e.txt
_cod_data_source_block           4
_cod_original_cell_volume        1787.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203705