Electronic Structure and FeNO Conformation of Nonheme Iron-Thiolate-NO Complexes: An Experimental and DFT Study
Jeanet Conradie; Duncan A. Quarless; Hua-Fen Hsu; Todd C. Harrop; Stephen J. Lippard; Stephen A. Koch; Abhik Ghosh; Journal of the American Chemical Society 129 (2007) 10446–10456; doi:10.1021/ja0719982

data_4109808
_publ_contact_author_address
;Department of Chemistry
SUNY Stony Brook
Stony Brook, NY 11794-3400
;
_publ_contact_author_email       stephen.koch@sunysb.edu
_publ_contact_author_fax         631-632-7960
_publ_contact_author_name        'Stephen A Koch'
_publ_contact_author_phone       631-632-7944
_publ_section_title
;
 Electronic Structure and FeNO Conformation of Nonheme Iron-Thiolate-NO
 Complexes: An Experimental and DFT Study
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10446
_journal_page_last               10456
_journal_paper_doi               10.1021/ja0719982
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C36 H24 Fe N O P S3'
_chemical_formula_sum            'C36 H24 Fe N O P S3'
_chemical_formula_weight         669.59
_chemical_name_common            Fe(PS3*)(NO)
_chemical_name_systematic
'tris(3-phenyl-2-phenylthiolate)phosphine Iron nitrosyl'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_primary
' direct - structure-invariant direct methods'
_atom_sites_solution_secondary   'difmap - difference Fourier map'
_audit_creation_date             'Thu Feb 23 17:05:00 2006'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.590(1)
_cell_length_b                   17.765(1)
_cell_length_c                   19.847(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     6201.9(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      273.2
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.00101
_diffrn_orient_matrix_UB_12      0.03122
_diffrn_orient_matrix_UB_13      -0.04189
_diffrn_orient_matrix_UB_21      -0.00052
_diffrn_orient_matrix_UB_22      0.04684
_diffrn_orient_matrix_UB_23      0.02794
_diffrn_orient_matrix_UB_31      0.05686
_diffrn_orient_matrix_UB_32      -0.00017
_diffrn_orient_matrix_UB_33      0.00102
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6690
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         0
_diffrn_source                   'X-ray tube'
_diffrn_standards_decay_%        -0.01
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       block
_exptl_crystal_F_000             2752.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.3
_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.237
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         3323
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.052
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0242
_reflns_number_observed          3323
_reflns_number_total             6690
_reflns_observed_criterion       3.00
_cod_data_source_file            ja0719982si20070321_092534.cif
_cod_data_source_block           '[Fe(PS3*)(NO)]'
_cod_database_code               4109808