Relative Binding Affinity of Thiolate, Imidazolate, Phenoxide, and Nitrite Toward the {Fe(NO)2} Motif of Dinitrosyl Iron Complexes (DNICs): The Characteristic Pre-Edge Energy of {Fe(NO)2}9DNICs
Tsai, Ming-Che; Tsai, Fu-Te; Lu, Tsai-Te; Tsai, Ming-Li; Wei, Yin-Ching; Hsu, I-Jui; Lee, Jyh-Fu; Liaw, Wen-Feng; Inorganic Chemistry 48 (2009) 9579–9591; doi:10.1021/ic901675p

data_4303354
_publ_section_title
;
 Relative Binding Affinity of Thiolate, Imidazolate, Phenoxide, and
 Nitrite Toward the {Fe(NO)2} Motif of Dinitrosyl Iron Complexes (DNICs):
 The Characteristic Pre-Edge Energy of {Fe(NO)2}9DNICs
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_journal_coden_ASTM              INOCAJ
_journal_issue                   19
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9579
_journal_page_last               9591
_journal_paper_doi               10.1021/ic901675p
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C48 H40 Fe N3 O4 P2'
_chemical_formula_weight         840.62
_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                 94.2900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7830(3)
_cell_length_b                   20.1926(6)
_cell_length_c                   22.4763(7)
_cell_measurement_reflns_used    9300
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     4427.6(2)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Bruker Shelxtl'
_computing_publication_material  'Bruker Shelxtl'
_computing_structure_refinement  'Shelxtl-97 (Sheldrick, 2000)'
_computing_structure_solution    'Shelxtl-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  '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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            82349
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6827
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Tabullar
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         10827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0657
_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^)+(0.0332P)^2^+9.6659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                8375
_reflns_number_total             10827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901675p_si_004.cif
_cod_data_source_block           08jl50lts
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4303354