Models of the iron-only hydrogenase enzyme: structure, electrochemistry and catalytic activity of Fe<sub>2</sub>(CO)<sub>3</sub>(μ-dithiolate)(μ,κ<sup>1</sup>,κ<sup>2</sup>-triphos).
Unwin, David G.; Ghosh, Shishir; Ridley, Faith; Richmond, Michael G.; Holt, Katherine B.; Hogarth, Graeme; Dalton transactions (Cambridge, England : 2003) 48 (2019) 6174–6190; doi:10.1039/c9dt00700h

data_7049505
_publ_section_title
;
 Models of the iron-only hydrogenase enzyme: structure, electrochemistry
 and catalytic activity of
 Fe<sub>2</sub>(CO)<sub>3</sub>(\m-dithiolate)(\m,\k<sup>1</sup>,\k<sup>2</sup>-triphos).
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6174
_journal_page_last               6190
_journal_paper_doi               10.1039/c9dt00700h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C41 H41 Cl2 Fe2 O3 P3 S2'
_chemical_formula_weight         921.37
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_block_doi                 10.5517/ccnml1w
_audit_creation_method           SHELXL-97
_audit_update_record
;
2006-07-11 deposited with the CCDC.    2019-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                99.7830(10)
_cell_angle_beta                 95.331(2)
_cell_angle_gamma                94.278(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4439(8)
_cell_length_b                   9.6258(9)
_cell_length_c                   22.437(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1992.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17384
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  0.9563
_exptl_absorpt_correction_T_min  0.8403
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.659
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         9087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0503P)^2^+0.9529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                7520
_reflns_number_total             9087
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c9dt00700h2.cif
_cod_data_source_block           str0432
_cod_depositor_comments
'Adding full bibliography for 7049504--7049505.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7049505