Hammett correlations as test of mechanism of CO-induced disulfide elimination from dinitrosyl iron complexes
Pulukkody, Randara; Kyran, Samuel J.; Drummond, Michael J.; Hsieh, Chung-Hung; Darensbourg, Donald J.; Darensbourg, Marcetta Y.; Chemical Science 5 (2014) 3795–; doi:10.1039/C4SC01523A

data_1517539
_publ_section_title
;
 Hammett correlations as test of mechanism of CO-induced disulfide
 elimination from dinitrosyl iron complexes
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3795
_journal_paper_doi               10.1039/C4SC01523A
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C28 H33 Fe N4 O2 S, 1(C3 H6)'
_chemical_formula_sum            'C31 H39 Fe N4 O2 S'
_chemical_formula_weight         587.57
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-06-07
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.720(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.745(3)
_cell_length_b                   8.1442(14)
_cell_length_c                   22.278(4)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      27.355
_cell_measurement_theta_min      2.438
_cell_volume                     3031.8(9)
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      110.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35261
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.967
_diffrn_reflns_theta_min         1.832
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0789 before and 0.0690 after correction.
The Ratio of minimum to maximum transmission is 0.8852.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            purple
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         7279
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0760P)^2^+1.5914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1378
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5888
_reflns_number_total             7279
_reflns_threshold_expression     'I > 2\s(I)'
_cod_duplicate_entry             1516676
_cod_data_source_file            c4sc01523a2.cif
_cod_data_source_block           simesdnicsph_me_0m
_cod_original_cell_volume        3031.7(9)
_cod_database_code               1517539
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.954
_shelx_estimated_absorpt_t_min   0.795
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2C-C1C = C3C-C2C = C5C-C4C = C6C-C5C = C6C-C4C_$1 = C6C_$1-C4C = C3C_$1-C1C =
  C3C-C1C_$1
 1.54 with sigma of 0.005
 C4C-C6C = C5C-C4C_$1 = C6C-C5C_$1 = C4C_$1-C6C_$1 = C5C_$1-C4C = C6C_$1-C5C
 2.5 with sigma of 0.01
 C3C-C2C_$1
 2.5 with sigma of 0.005
 C1C_$1-C3C_$1
 2.5 with sigma of 0.005
 C2C_$1-C1C
 2.5 with sigma of 0.005
 C3C_$1-C2C
 2.5 with sigma of 0.005
 C1C-C3C
 2.5 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C1C) = Uanis(C2C) = Uanis(C3C) = Uanis(C4C) = Uanis(C5C) = Uanis(C6C)
4. Others
 Sof(C4C)=Sof(H4CA)=Sof(H4CB)=Sof(C5C)=Sof(H5CA)=Sof(H5CB)=Sof(C6C)=Sof(H6CA)=
 Sof(H6CB)=1-FVAR(1)
 Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(C3C)=Sof(H3CA)=
 Sof(H3CB)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C1C(H1CA,H1CB), C2C(H2CA,H2CB), C3C(H3CA,H3CB),
 C4C(H4CA,H4CB), C5C(H5CA,H5CB), C6C(H6CA,H6CB)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C15(H15), C22(H22), C24(H24)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_shelx_res_checksum              53607