A sterically stabilized FeI-FeI semi-rotated conformation of [FeFe] hydrogenase subsite model.
Goy, Roman; Bertini, Luca; Elleouet, Catherine; Görls, Helmar; Zampella, Giuseppe; Talarmin, Jean; De Gioia, Luca; Schollhammer, Philippe; Apfel, Ulf-Peter; Weigand, Wolfgang; Dalton transactions (Cambridge, England : 2003) 44 (2015) 1690–1699; doi:10.1039/c4dt03223c

data_7033146
_publ_section_title
;
 A sterically stabilized FeI-FeI semi-rotated conformation of [FeFe]
 hydrogenase subsite model.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1690
_journal_page_last               1699
_journal_paper_doi               10.1039/c4dt03223c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C68 H60 Fe4 O10 P2 S4 Si2, 2 H2 O'
_chemical_formula_sum            'C68 H64 Fe4 O12 P2 S4 Si2'
_chemical_formula_weight         1542.95
_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                98.998(2)
_cell_angle_beta                 100.977(2)
_cell_angle_gamma                102.728(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1625(2)
_cell_length_b                   17.4213(5)
_cell_length_c                   19.7848(5)
_cell_measurement_temperature    133(2)
_cell_volume                     3604.34(16)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21863
_diffrn_reflns_theta_full        27.37
_diffrn_reflns_theta_max         27.37
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.066
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.042
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.281
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         15488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.281
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+18.8775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                12708
_reflns_number_total             15488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03223c2.cif
_cod_data_source_block           FO5354
_cod_depositor_comments
'Adding full bibliography for 7033144--7033148.cif.'
_cod_original_cell_volume        3604.34(15)
_cod_database_code               7033146
_publcif_datablock.id            {79cdea02-5ff3-4cc7-a470-ff21414b2ab3}