[FeFe] hydrogenase active site modeling: a key intermediate bearing a thiolate proton and Fe hydride
Yu-Chiao Liu; Kai-Ti Chu; Ruei-Lin Jhang; Gene-Hsiang Lee; Ming-Hsi Chiang; Chem.Commun. 49 (2013) 4743–; doi:10.1039/c3cc39008j

data_7109295
_publ_section_title
;
 [FeFe] hydrogenase active site modeling: a key intermediate bearing a
 thiolate proton and Fe hydride
;
_journal_name_full               Chem.Commun.
_journal_page_first              4743
_journal_paper_doi               10.1039/c3cc39008j
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C25.5 H19 Cl F6 Fe2 O11.5 P S4'
_chemical_formula_weight         929.77
_chemical_name_systematic
;
?
;
_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                92.733(2)
_cell_angle_beta                 99.228(2)
_cell_angle_gamma                109.202(2)
_cell_formula_units_Z            4
_cell_length_a                   12.5435(14)
_cell_length_b                   15.0788(16)
_cell_length_c                   19.863(2)
_cell_measurement_reflns_used    5438
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.43
_cell_measurement_theta_min      2.21
_cell_volume                     3481.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39835
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_correction_T_max  0.7832
_exptl_absorpt_correction_T_min  0.6144
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         15930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.7863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                11944
_reflns_number_total             15930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc39008j.txt
_cod_data_source_block           ic15372
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3481.6(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C25.50 H19 Cl F6 Fe2 O11.50 P S4'
_cod_database_code               7109295