Synthesis and Reactivity of a New Octanuclear Iron−Sulfur Nitrosyl Cluster
Kalyvas, Harris; Coucouvanis, Dimitri; Inorganic Chemistry 45 (2006) 8462–8464; doi:10.1021/ic060417r

data_4332472
_publ_section_title
;
 Synthesis and Reactivity of a New Octanuclear Iron&#x2212;Sulfur Nitrosyl
 Cluster
;
_journal_issue                   21
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8462
_journal_page_last               8464
_journal_paper_doi               10.1021/ic060417r
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C39 H91 Fe8 K4 N21 O21 S6'
_chemical_formula_weight         1985.89
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                88.52
_cell_angle_beta                 85.21
_cell_angle_gamma                68.15
_cell_formula_units_Z            2
_cell_length_a                   12.121
_cell_length_b                   15.585
_cell_length_c                   22.218
_cell_measurement_temperature    123(2)
_cell_volume                     3881.926
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            85250
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.84
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.902
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.052
_refine_diff_density_min         -2.389
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         19256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+19.9090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.2008
_reflns_number_gt                12851
_reflns_number_total             19256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060417rsup3.cif
_cod_data_source_block           pm1
_cod_original_cell_volume        3882.0
_cod_database_code               4332472