Synthesis and characterization of [Fe(BPMEN)ACC]SbF6: a structural and functional mimic of ACC-oxidase.
Roux, Y.; Ghattas, W.; Avenier, F.; Guillot, R.; Simaan, A. J.; Mahy, J.-P.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 5966–5968; doi:10.1039/c5dt00347d

data_7034156
_publ_section_title
;
 Synthesis and characterization of [Fe(BPMEN)ACC]SbF6: a structural and
 functional mimic of ACC-oxidase.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5966
_journal_page_last               5968
_journal_paper_doi               10.1039/c5dt00347d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C20 H28 Fe N6, 2(F6 Sb)'
_chemical_formula_sum            'C20 H28 F12 Fe N6 Sb2'
_chemical_formula_weight         879.83
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_audit_update_record
;
2014-10-15 deposited with the CCDC.
2015-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.4780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.2217(6)
_cell_length_b                   20.1069(7)
_cell_length_c                   16.9451(6)
_cell_measurement_reflns_used    9270
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      33.70
_cell_measurement_theta_min      2.36
_cell_volume                     5865.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            72834
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.82
_diffrn_reflns_theta_min         1.56
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    2.416
_exptl_absorpt_correction_T_max  0.9354
_exptl_absorpt_correction_T_min  0.7004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.405
_refine_diff_density_min         -1.516
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         21292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+10.8234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                17682
_reflns_number_total             21292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00347d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7034155--7034156.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7034156