Bismercaptoethanediazacyclooctane as a N2S2 Chelating Agent and Cys-X-Cys Mimic for Fe(NO) and Fe(NO)2
Chao-Yi Chiang; Matthew L. Miller; Joseph H. Reibenspies; Marcetta Y. Darensbourg; Journal of the American Chemical Society 126 (2004) 10867–10874; doi:10.1021/ja049627y

data_4112931
_publ_section_title
;
 Bismercaptoethanediazacyclooctane as a N2S2 Chelating Agent and Cys-X-Cys
 Mimic for Fe(NO) and Fe(NO)2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10867
_journal_page_last               10874
_journal_paper_doi               10.1021/ja049627y
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C10 H20 Fe N3 O S2'
_chemical_formula_weight         318.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 112.869(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.665(6)
_cell_length_b                   23.861(18)
_cell_length_c                   7.803(6)
_cell_measurement_temperature    110(2)
_cell_volume                     1314.9(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      110(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.1478
_diffrn_reflns_av_sigmaI/netI    0.1479
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5140
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.6559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       plate
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.940
_refine_diff_density_min         -1.753
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1873
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0717
_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^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                1225
_reflns_number_total             1873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja049627ysi20040121_041521.cif
_cod_data_source_block           jcm
_cod_original_cell_volume        1315.0(18)
_cod_database_code               4112931