Synthesis and Characterization of a Binuclear Iron(III) Complex Bridged by 1-Aminocyclopropane-1-carboxylic Acid. Ethylene Production in the Presence of Hydrogen Peroxide
Wadih Ghattas; Zeinab Serhan; Nadia El Bakkali-Taheri; Marius Réglier; Masahito Kodera; Yutaka Hitomi; A. Jalila Simaan; Inorganic Chemistry 48 (2009) 3910–3912; doi:10.1021/ic9001626

data_4302107
_publ_section_title
;
Synthesis and Characterization of a Binuclear Iron(III) Complex Bridged by
1-Aminocyclopropane-1-carboxylic Acid. Ethylene Production in the Presence
of Hydrogen Peroxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3910
_journal_page_last               3912
_journal_paper_doi               10.1021/ic9001626
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C20 H46 Cl4 Fe2 N8 O22'
_chemical_formula_weight         1004.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-10-22 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.6423(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.4212(5)
_cell_length_b                   11.3244(1)
_cell_length_c                   18.3953(3)
_cell_measurement_reflns_used    34041
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.90
_cell_measurement_theta_min      1.05
_cell_volume                     8043.11(18)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Bruker-Nonius, 1998)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Phi scan'
_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  0.049
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34041
_diffrn_reflns_theta_full        30.90
_diffrn_reflns_theta_max         30.90
_diffrn_reflns_theta_min         1.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .1
_refine_diff_density_max         1.130
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         12425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0861
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1190P)^2^+36.8053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2155
_refine_ls_wR_factor_ref         0.2520
_reflns_number_gt                8262
_reflns_number_total             12425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9001626_si_002.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        8043.10(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4302107