Hydrogenase biomimics containing redox-active ligands: Fe<sub>2</sub>(CO)<sub>4</sub>(μ-edt)(κ<sup>2</sup>-bpcd) with electron-acceptor 4,5-bis(diphenylphosphino)-4-cyclopenten-1,3-dione (bpcd) as a potential [Fe<sub>4</sub>-S<sub>4</sub>]<sub>H</sub> surrogate.
Ghosh, Shishir; Hollingsworth, Nathan; Warren, Mark; Hrovat, David A.; Richmond, Michael G.; Hogarth, Graeme; Dalton transactions (Cambridge, England : 2003) 48 (2019) 6051–6060; doi:10.1039/c8dt04906h

data_7048823
_publ_section_title
;
 Hydrogenase biomimics containing redox-active ligands:
 Fe<sub>2</sub>(CO)<sub>4</sub>(\m-edt)(\k<sup>2</sup>-bpcd) with
 electron-acceptor 4,5-bis(diphenylphosphino)-4-cyclopenten-1,3-dione
 (bpcd) as a potential [Fe<sub>4</sub>-S<sub>4</sub>]<sub>H</sub>
 surrogate.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6051
_journal_page_last               6060
_journal_paper_doi               10.1039/c8dt04906h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '2(C35 H26 Fe2 O6 P2 S2), C1 H2 Cl2'
_chemical_formula_sum            'C71 H54 Cl2 Fe4 O12 P4 S4'
_chemical_formula_weight         1645.6294
_chemical_name_systematic
Tricarbonyl-(m2-ethane-1,2-dithiolato)-(4,5-bis(diphenylphosphino)-4-cyclopenten-1,3-dione)-di-iron
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-12-11
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-12-13 deposited with the CCDC.
2019-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.9170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.72050(10)
_cell_length_b                   30.8866(5)
_cell_length_c                   25.4645(6)
_cell_measurement_reflns_used    21922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.9590
_cell_measurement_theta_min      1.6890
_cell_volume                     6857.9(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details
;
  1 omega  -60.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000    0.0000    0.0000 175

  2 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000    0.0000 120

  3 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000  120.0000 120

  4 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000  240.0000 120
;
_diffrn_measurement_device       'CrystalLogic Kappa (3 circle)'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method
;
omega rotation with 1 degree frames'_diffrn_detector_area_resol_mean
;
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_orient_matrix_UB_11      -0.0559760000
_diffrn_orient_matrix_UB_12      0.0152912000
_diffrn_orient_matrix_UB_13      0.0042124000
_diffrn_orient_matrix_UB_21      0.0541098000
_diffrn_orient_matrix_UB_22      0.0161777000
_diffrn_orient_matrix_UB_23      -0.0016806000
_diffrn_orient_matrix_UB_31      -0.0135086000
_diffrn_orient_matrix_UB_32      0.0013845000
_diffrn_orient_matrix_UB_33      -0.0266714000
_diffrn_radiation_monochromator  'double crystal Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            84633
_diffrn_reflns_theta_full        29.95
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    2.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.496
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1082
_refine_ls_number_reflns         20913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+6.0904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1148
_reflns_number_gt                16628
_reflns_number_total             20913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt04906h2.cif
_cod_data_source_block           SG3B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7048823.cif.
;
_cod_database_code               7048823