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_7049504
_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            'C46 H44.5 Fe2 N O3.25 P3 S2'
_chemical_formula_weight         932.06
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc21p8vw
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-02-14 deposited with the CCDC.    2019-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.984(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   47.771(9)
_cell_length_b                   11.747(2)
_cell_length_c                   15.183(3)
_cell_measurement_reflns_used    410
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      4
_cell_volume                     8438(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 0.994
_diffrn_measured_fraction_theta_max 0.961
_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  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35672
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.9199
_exptl_absorpt_correction_T_min  0.8792
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3860
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         10136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0609P)^2^+2.3320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                7618
_reflns_number_total             10136
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c9dt00700h2.cif
_cod_data_source_block           str0735
_cod_depositor_comments
'Adding full bibliography for 7049504--7049505.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C46 H44.50 Fe2 N O3.25 P3 S2'
_cod_database_code               7049504