Synthesis and Catalytic Properties in Olefin Epoxidation of Novel Iron(II) Complexes with Pyridine-Containing Macrocycles Bearing an Aminopropyl Pendant Arm
Sonia Taktak; Wanhua Ye; Aida M. Herrera; Elena V. Rybak-Akimova; Inorganic Chemistry 46 (2007) 2929–2942; doi:10.1021/ic070094e

data_4308101
_publ_contact_author_address
'Department of Chemistry, Tufts University, Medford, Massachusetts 02155, USA'
_publ_contact_author_email       elena.rybak-akimova@tufts.edu
_publ_contact_author_name        'Elena V. Rybak-Akimova'
_publ_section_title
;
Synthesis and Catalytic Properties in Olefin Epoxidation of Novel Iron(II)
Complexes with Pyridine-Containing Macrocycles Bearing an Aminopropyl
Pendant Arm
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2929
_journal_page_last               2942
_journal_paper_doi               10.1021/ic070094e
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C19 H32 Fe N6, 2(C F3 O3 S)'
_chemical_formula_sum            'C21 H32 F6 Fe N6 O6 S2'
_chemical_formula_weight         698.50
_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                81.333(2)
_cell_angle_beta                 70.9660(10)
_cell_angle_gamma                65.5250(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3970(8)
_cell_length_b                   12.4925(12)
_cell_length_c                   13.2344(10)
_cell_measurement_reflns_used    6324
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.25
_cell_volume                     1478.7(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11601
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.9301
_exptl_absorpt_correction_T_min  0.8669
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0566
_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^)+(0.1051P)^2^+0.2470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1735
_reflns_number_gt                5223
_reflns_number_total             6853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070094esi20070118_070321_1.cif
_cod_data_source_block           fecrhuu_tf
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4308101