Studies of iron(II) and iron(III) complexes with fac-N2O, cis-N2O2 and N2O3 donor ligands: models for the 2-His 1-carboxylate motif of non-heme iron monooxygenases.
Cappillino, Patrick J.; Miecznikowski, John R.; Tyler, Laurie A.; Tarves, Paul C.; McNally, Joshua S.; Lo, Wayne; Kasibhatla, Bala Sundari T.; Krzyaniak, Matthew D.; McCracken, John; Wang, Feng; Armstrong, William H.; Caradonna, John P.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 5662–5677; doi:10.1039/c2dt11096b

data_7019064
_publ_section_title
;
 Studies of iron(II) and iron(III) complexes with fac-N2O, cis-N2O2 and
 N2O3 donor ligands: models for the 2-His 1-carboxylate motif of non-heme
 iron monooxygenases.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5662
_journal_page_last               5677
_journal_paper_doi               10.1039/c2dt11096b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C34 H64 Fe4 N8 O20'
_chemical_formula_sum            'C34 H64 Fe4 N8 O20'
_chemical_formula_weight         1128.34
_chemical_name_common
;'(m2-Oxo)-bis(N,N'-dimethylethylenediamine-diacetato-
N,N',O,O')-diiron(iii)
;
_chemical_name_systematic
;
'(m2-Oxo)-bis(N,N'-dimethylethylenediamine-diacetato-N,N',O,O')-diiron(iii)
;
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.8820(5)
_cell_length_b                   12.8820(5)
_cell_length_c                   13.7401(7)
_cell_measurement_reflns_used    4025
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      1.34
_cell_volume                     2280.11(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w/2\q
_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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12731
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.828423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.314
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.314
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0356
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                1971
_reflns_number_total             2013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11096b.txt
_cod_data_source_block           2c
_cod_depositor_comments
;

2018-09-20
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C17 H32 Fe2 N4 O10'
_cod_original_formula_weight         564.17
_cod_original_formula_moiety         'C17 H32 Fe2 N4 O10'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      P-42(1)c
_cod_database_code               7019064