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_4119290
_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_sum            'C82.88 H127.6 Fe2 N14.95 O2.96 S2'
_chemical_formula_weight         1556.56
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 104.271(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1325(12)
_cell_length_b                   32.261(2)
_cell_length_c                   14.0926(10)
_cell_measurement_temperature    100(2)
_cell_volume                     8430.0(10)
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.972
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            84302
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.555
_diffrn_reflns_theta_min         2.739
_exptl_absorpt_coefficient_mu    3.652
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             3349
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8150
_refine_ls_number_restraints     1355
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1019P)^2^+14.6131P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.1844
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7536
_reflns_number_total             8150
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja311563y_si_002_2.cif
_cod_data_source_block           NEt3_4-1-final
_cod_original_cell_volume        8429.9(10)
_cod_original_formula_sum        'C82.88 H127.60 Fe2 N14.95 O2.96 S2'
_cod_database_code               4119290
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.964
_diffrn_reflns_sigmai/neti       0.0358
_shelxl_version_number           2012-4
_shelx_res_checksum              45987