Isomerization of the hydride complexes [HFe2(SR)2(PR3)(x)(CO)(6-x)]+ (x = 2, 3, 4) relevant to the active site models for the [FeFe]-hydrogenases.
Barton, Bryan E.; Zampella, Giuseppe; Justice, Aaron K.; De Gioia, Luca; Rauchfuss, Thomas B.; Wilson, Scott R.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 3011–3019; doi:10.1039/b910147k

data_7024068
_publ_section_title
;
 Isomerization of the hydride complexes [HFe2(SR)2(PR3)(x)(CO)(6-x)]+ (x =
 2, 3, 4) relevant to the active site models for the [FeFe]-hydrogenases.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3011
_journal_page_last               3019
_journal_paper_doi               10.1039/b910147k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C34 H36 Fe2 O3 P3 S2, F6 P'
_chemical_formula_sum            'C34 H36 F6 Fe2 O3 P4 S2'
_chemical_formula_weight         906.33
_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
_audit_update_record
;
2006-09-20 text and data added, akj
;
_cell_angle_alpha                78.473(3)
_cell_angle_beta                 86.415(3)
_cell_angle_gamma                81.525(3)
_cell_formula_units_Z            2
_cell_length_a                   10.818(2)
_cell_length_b                   11.253(2)
_cell_length_c                   16.208(3)
_cell_measurement_reflns_used    959
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.46
_cell_volume                     1911.1(6)
_computing_cell_refinement       'SAINT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT V6.22 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL V6.12 (Bruker, 2001)'
_computing_publication_material  'XCIF (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'Siemens Platform/CCD'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  g12kas
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23821
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  304
_diffrn_standards_number         367
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  0.8572
_exptl_absorpt_correction_T_min  0.6869
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP (Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             924
_exptl_crystal_id                g12kas
_exptl_crystal_preparation
;
The data crystal was mounted using oil (Parantone-N, Exxon) to a
0.3 mm cryo-loop (Hampton Research) with the (0 1 0) scattering
planes roughly normal to the spindle axis.
;
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         9184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0442P)^2^+0.4382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                7101
_reflns_number_total             9184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910147k.txt
_cod_data_source_block           g12kas
_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_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7024068