Bioinspired Nonheme Iron Complexes Derived from an Extended Series of N,N,O-Ligated BAIP Ligands
Marcel A. H. Moelands; Sjoerd Nijsse; Emma Folkertsma; Bas de Bruin; Martin Lutz; Anthony L. Spek; Robertus J. M. Klein Gebbink; Inorganic Chemistry 52 (2013) 7394–7410; doi:10.1021/ic400096e

data_4335324
_publ_contact_author_address
; Bijvoet Center for Biomolecular Research
  Crystal and Structural Chemistry
  Utrecht University
  Padualaan 8
  3584 CH Utrecht
  The Netherlands
;
_publ_contact_author_email       m.lutz@uu.nl
_publ_contact_author_fax         '[+31] 30 2533940'
_publ_contact_author_name        'Martin Lutz'
_publ_contact_author_phone       '[+31] 30 2533902'
_publ_section_title
;
 Bioinspired Nonheme Iron Complexes Derived from an Extended Series of
 N,N,O-Ligated BAIP Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7394
_journal_page_last               7410
_journal_paper_doi               10.1021/ic400096e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C44 H48 Fe N8 O4, 2(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C50 H54 F6 Fe N10 O10 S2'
_chemical_formula_weight         1189.00
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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            4
_cell_length_a                   16.6451(2)
_cell_length_b                   18.8376(3)
_cell_length_c                   17.5683(3)
_cell_measurement_reflns_used    58013
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.99
_cell_measurement_theta_min      1.02
_cell_volume                     5508.61(14)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'HKL2000, Sortav'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44453
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       needle
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.299
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         3850
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1126P)^2^+6.9219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.1897
_reflns_number_gt                2779
_reflns_number_total             3850
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic400096e_si_001_5.cif
_cod_data_source_block           s4089a
_cod_database_code               4335324