Transformation of a Mononitrosyl Iron Complex to a [2Fe-2S] Cluster by a Cysteine Analogue.
Fitzpatrick, Jessica; Kalyvas, Harris; Filipovic, Milos R.; Ivanović-Burmazović, Ivana; MacDonald, John C.; Shearer, Jason; Kim, Eunsuk; Journal of the American Chemical Society 136 (2014) 7229–7232; doi:10.1021/ja5024207

data_4121819
_publ_section_title
;
 Transformation of a Mononitrosyl Iron Complex to a [2Fe-2S] Cluster by a
 Cysteine Analogue.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7229
_journal_page_last               7232
_journal_paper_doi               10.1021/ja5024207
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C44 H44 Fe N O4 P2 S3'
_chemical_formula_weight         864.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.529(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8998(11)
_cell_length_b                   12.7903(13)
_cell_length_c                   30.046(3)
_cell_measurement_reflns_used    322
_cell_measurement_temperature    100(2)
_cell_volume                     4175.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Kappa Apex 2'
_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  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            84387
_diffrn_reflns_theta_full        26.52
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.9691
_exptl_absorpt_correction_T_min  0.7864
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             1804
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+6.4672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                6053
_reflns_number_total             8524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5024207_si_002.cif
_cod_data_source_block           camly5_0m
_cod_depositor_comments          'Adding full bibliography for 4121819.cif.'
_cod_original_cell_volume        4175.6(7)
_cod_database_code               4121819