Toward Binary Nitrosyls: Distinctly Bent Fe-N-O Linkages in Base-Stabilized Fe(NO)3+ Complexes
Trevor W. Hayton; W. Stephen McNeil; Brian O. Patrick; Peter Legzdins; Journal of the American Chemical Society 125 (2003) 12935–12944; doi:10.1021/ja036887r

data_4114280
_publ_section_title
;
 Toward Binary Nitrosyls: Distinctly Bent Fe-N-O Linkages in
 Base-Stabilized Fe(NO)3+ Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12935
_journal_page_last               12944
_journal_paper_doi               10.1021/ja036887r
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'B F4 Fe N3 O3'
_chemical_formula_weight         232.69
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.571(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1670(10)
_cell_length_b                   7.5255(6)
_cell_length_c                   10.3270(10)
_cell_measurement_reflns_used    4263
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      3.2
_cell_volume                     706.21(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(1)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6257
_diffrn_reflns_theta_full        27.83
_diffrn_reflns_theta_max         27.83
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    2.186
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.189
_exptl_crystal_description       platelet
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+0.6957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                1325
_reflns_number_total             1556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja036887rsi20030624_074456.cif
_cod_data_source_block           pl238
_cod_database_code               4114280