Proton affinity of [Fe4S4{SCH2CH(OH)Me}4]2‒ in methanol: relevance to hydrogen bonding of Fe‒S clusters in proteinsElectronic supplementary information (ESI) available: kinetic data for the reaction of [Fe4S4{SCH2CH(OH)Me}4]2‒ with PhS‒ in the presence of [NHEt3]+ in MeOH at 25 °C. See http://www.rsc.org/suppdata/dt/b1/b105075n/
Davies, Sian C.; Evans, David J.; Henderson, Richard A.; Hughes, David L.; Longhurst, Steven; Journal of the Chemical Society, Dalton Transactions  (2001) 3470–; doi:10.1039/b105075n

data_7010902
_publ_section_title
;
 Proton affinity of [Fe4S4{SCH2CH(OH)Me}4]2-- in methanol: relevance to
 hydrogen bonding of Fe--S clusters in proteinsElectronic supplementary
 information (ESI) available: kinetic data for the reaction of
 [Fe4S4{SCH2CH(OH)Me}4]2-- with PhS-- in the presence of [NHEt3]+ in
 MeOH at 25 \%C. See http://www.rsc.org/suppdata/dt/b1/b105075n/
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3470
_journal_paper_doi               10.1039/b105075n
_journal_year                    2001
_chemical_formula_moiety         '2(C4 H12 N), C12 H28 Fe4 O4 S8'
_chemical_formula_structural     (NMe4)2[Fe4S4{SCH2CH(OH)Me}4]
_chemical_formula_sum            'C20 H52 Fe4 N2 O4 S8'
_chemical_formula_weight         864.52
_chemical_name_common            steve6
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.37(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.004(4)
_cell_length_b                   10.715(4)
_cell_length_c                   19.586(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      8
_cell_volume                     3910(2)
_computing_cell_refinement       'CAD4/EXPRESS (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD4/EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'CAD4 (Hursthouse, 1976)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(1)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       'scintillation counter; \w/\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_sigmaI/netI    0.1072
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3794
_diffrn_reflns_theta_max         20.0
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        8.3
_diffrn_standards_interval_time  '10000 s'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.908
_exptl_absorpt_correction_T_max  0.165
_exptl_absorpt_correction_T_min  0.107
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       'very thin plates'
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.966
_refine_ls_goodness_of_fit_obs   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         3641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_restrained_S_obs      1.150
_refine_ls_R_factor_all          0.1512
_refine_ls_R_factor_obs          0.0897
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1602P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2714
_refine_ls_wR_factor_obs         0.2111
_reflns_number_observed          1670
_reflns_number_total             3641
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            b105075n.txt
_cod_data_source_block           steve6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1602P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.1602P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3910.1(23)
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7010902