Peptide-Bound Dinitrosyliron Complexes (DNICs) and Neutral/Reduced-Form Roussin's Red Esters (RREs/rRREs): Understanding Nitrosylation of [Fe-S] Clusters Leading to the Formation of DNICs and RREs Using a De Novo Design Strategy
Zong-Sian Lin; Feng-Chun Lo; Chih-Hsiang Li; Chih-Hao Chen; Wei-Ning Huang; I-Jui Hsu; Jyh-Fu Lee; Jia-Cherng Horng; Wen-Feng Liaw; Inorganic Chemistry 50 (2011) 10417–10431; doi:10.1021/ic201529e

data_4326562
_publ_section_title
;
 Peptide-Bound Dinitrosyliron Complexes (DNICs) and Neutral/Reduced-Form
 Roussin's Red Esters (RREs/rRREs): Understanding Nitrosylation of [Fe-S]
 Clusters Leading to the Formation of DNICs and RREs Using a De Novo
 Design Strategy
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10417
_journal_page_last               10431
_journal_paper_doi               10.1021/ic201529e
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C26 H32 Fe N4 Na O16 S2'
_chemical_formula_weight         799.52
_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                 96.577(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1375(7)
_cell_length_b                   13.0730(6)
_cell_length_c                   19.7262(10)
_cell_measurement_reflns_used    2423
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     3365.6(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Bruker APEX2'
_computing_publication_material  'Bruker APEX2'
_computing_structure_refinement  'Shelxtl-97 (Sheldrick, 2008)'
_computing_structure_solution    'Shelxtl-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0931
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32741
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6421
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       Lamellar
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.780
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6888
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1142P)^2^+2.1969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.2118
_reflns_number_gt                4142
_reflns_number_total             6888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201529e_si_001.cif
_cod_data_source_block           090325lt_0m
_cod_database_code               4326562