The ligand unwrapping/rewrapping pathway that exchanges metals in S-acetylated, hexacoordinate N2S2O2complexes
Denny, J. A.; Foley, W. S.; Todd, A. D.; Darensbourg, M. Y.; Chem. Sci. 6 (2015) 7079–; doi:10.1039/C5SC02269J

data_1532454
_publ_section_title
;
 The ligand unwrapping/rewrapping pathway that exchanges metals in
 S-acetylated, hexacoordinate N2S2O2complexes
;
_journal_issue                   12
_journal_name_full               'Chem. Sci.'
_journal_page_first              7079
_journal_paper_doi               10.1039/C5SC02269J
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C15 H28 Fe N2 O6 S2'
_chemical_formula_weight         452.36
_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
_audit_update_record
;
2015-06-17 deposited with the CCDC.
2015-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                78.165(13)
_cell_angle_beta                 82.235(13)
_cell_angle_gamma                86.603(13)
_cell_formula_units_Z            2
_cell_length_a                   7.486(7)
_cell_length_b                   8.040(8)
_cell_length_c                   16.740(16)
_cell_measurement_reflns_used    3727
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.51
_cell_volume                     976.6(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0873
_diffrn_reflns_av_sigmaI/netI    0.0903
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10836
_diffrn_reflns_theta_full        28.81
_diffrn_reflns_theta_max         28.81
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.9049
_exptl_absorpt_correction_T_min  0.9049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0780P)^2^+0.0088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1647
_reflns_number_gt                3313
_reflns_number_total             4570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc02269j2.cif
_cod_data_source_block           FeAc2
_cod_depositor_comments
'Adding full bibliography for 1532452--1532456.cif.'
_cod_original_cell_volume        976.5(16)
_cod_database_code               1532454