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_4332470
_publ_section_title
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 Synthesis and Reactivity of a New Octanuclear Iron&#x2212;Sulfur Nitrosyl
 Cluster
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_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            'C76 H70 Fe8 N10 O9 P4 S6'
_chemical_formula_weight         2030.46
_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                117.4000(10)
_cell_angle_beta                 97.671(2)
_cell_angle_gamma                96.071(2)
_cell_formula_units_Z            1
_cell_length_a                   10.8007(11)
_cell_length_b                   14.6681(15)
_cell_length_c                   14.9851(15)
_cell_measurement_temperature    123(2)
_cell_volume                     2050.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27863
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    1.666
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_refine_diff_density_max         1.632
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         10045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+2.4585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                8738
_reflns_number_total             10045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060417rsup1.cif
_cod_data_source_block           pm1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332470