Nitrate-to-Nitrite-to-Nitric Oxide Conversion Modulated by Nitrate-Containing {Fe(NO)2}9 Dinitrosyl Iron Complex (DNIC)
Fu-Te Tsai; Yu-Ching Lee; Ming-Hsi Chiang; Wen-Feng Liaw; Inorganic Chemistry 52 (2013) 464–473; doi:10.1021/ic3023437

data_4331780
_publ_section_title
;
 Nitrate-to-Nitrite-to-Nitric Oxide Conversion Modulated by
 Nitrate-Containing {Fe(NO)2}9 Dinitrosyl Iron Complex (DNIC)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              464
_journal_page_last               473
_journal_paper_doi               10.1021/ic3023437
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C36 H30 Fe N5 O7 P2'
_chemical_formula_weight         762.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.212(3)
_cell_angle_beta                 79.947(4)
_cell_angle_gamma                83.221(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7749(7)
_cell_length_b                   11.7024(9)
_cell_length_c                   16.6531(12)
_cell_measurement_reflns_used    8148
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.2139
_cell_measurement_theta_min      2.3278
_cell_volume                     1761.4(2)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24439
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.7898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0664P)^2^+2.3593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                5446
_reflns_number_total             6995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3023437_si_003_4.cif
_cod_data_source_block           120731lt_0m
_cod_database_code               4331780