A Super-Reduced Diferrous [2Fe-2S] Cluster
Antonia Albers; Serhiy Demeshko; Kevin Pröpper; Sebastian Dechert; Eckhard Bill; Franc Meyer; Journal of the American Chemical Society 135 (2013) 1704–1707; doi:10.1021/ja311563y

data_4119289
_publ_contact_author_address
; Institut f\"ur Anorganische Chemie
  Georg August Universit\"at G\"ottingen
  Tammannstra\&se 4
  D-37077 G\"ottingen
  Germany
;
_publ_contact_author_email       franc.meyer@chemie.uni-goettingen.de
_publ_contact_author_fax         49(551)393063
_publ_contact_author_name        'Prof. Dr. Franc Meyer'
_publ_contact_author_phone       49(551)393012
_publ_section_title
;
 A Super-Reduced Diferrous [2Fe-2S] Cluster
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1704
_journal_page_last               1707
_journal_paper_doi               10.1021/ja311563y
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C42 H28 Fe2 N8 S2, 3(C8 H20 N), 2(C3 H7 N O)'
_chemical_formula_sum            'C72 H102 Fe2 N13 O2 S2'
_chemical_formula_weight         1357.49
_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                90.727(7)
_cell_angle_beta                 106.403(7)
_cell_angle_gamma                96.001(7)
_cell_formula_units_Z            1
_cell_length_a                   10.2033(9)
_cell_length_b                   12.0862(11)
_cell_length_c                   14.9782(14)
_cell_measurement_reflns_used    18417
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      1.42
_cell_volume                     1760.5(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_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  0.0755
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18417
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.9257
_exptl_absorpt_correction_T_min  0.7248
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       block
_exptl_crystal_F_000             725
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6623
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+0.8597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                4838
_reflns_number_total             6623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja311563y_si_002_1.cif
_cod_data_source_block           NEt3_3-1_ta14
_cod_database_code               4119289