#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:25:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179327 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/24/4322444.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4322444
loop_
_publ_author_name
'Jack Silver'
'George R. Fern'
'John R. Miller'
'Catherine A. McCammon'
'David J. Evans'
'G. Jeffery Leigh'
_publ_contact_author
;
      Silver Jack
      Department of Chemical and Life Sciences
      University of Greenwich
      Wellington Street
      Woolwich  
      London
      SE18 6PF
      UK
;
_publ_contact_author_email       j.silver@greenwich.ac.uk
_publ_contact_author_fax         '0181 331 8305'
_publ_contact_author_phone       '0181 331 8673'
_publ_section_title
;
 Effects of Temperature and Pressure on the Mössbauer Spectra of Models
 for the [4Fe-4S]²⁺ Clusters of Iron-Sulfur Proteins and the Structure
 of [PPh₄]₂[Fe₄S₄(SCH₂CO₂C₂H₅)₄]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4256
_journal_page_last               4261
_journal_paper_doi               10.1021/ic980157g
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C64 H68 Fe4 O8 P2 S8'
_chemical_formula_weight         1507.10
_chemical_name_systematic        ' ?'
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_type_scat_source           International_Tables_for_Xray_Crystallography
_audit_creation_date             31-10-96
_audit_creation_method           MolEN
_audit_update_record             ' ?'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.262(3)
_cell_length_b                   15.262(3)
_cell_length_c                   15.255(5)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    291
_cell_measurement_theta_max      19.8
_cell_measurement_theta_min      17.9
_cell_volume                     3553.3(15)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Patterson_and_Fourier
_diffrn_ambient_temperature      291
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6632
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0.96
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_T_max  0.9988
_exptl_absorpt_correction_T_min  0.9441
_exptl_absorpt_correction_type   '9 \Y-scans (Fair, 1990)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.63
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.422
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1483
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo²/ (σ²(Fo²) + 0.0016 Fo⁴)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          1483
_reflns_number_total             3142
_reflns_observed_criterion       >1.5\s(I)
_cod_data_source_file            ic980157g.cif
_cod_data_source_block           Manuscript_IC980157G
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/ (\s^2^(Fo^2^) + 0.0016
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 4Fo^2^/
(\s^2^(Fo^2^) + 0.0016 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3553(2)
_cod_database_code               4322444
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'1/2+x, 1/2+y, 1/2+z'
'1/2-x, 1/2-y, 1/2+z'
'1/2+y, 1/2-x, 1/2-z'
'1/2-y, 1/2+x, 1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
Fe -0.06983(8) -0.05670(8) 0.06440(7) 0.0520(3) Uani ?
S1 -0.1571(2) -0.1361(2) 0.1538(2) 0.0807(9) Uani ?
S2 -0.0739(2) 0.0926(1) 0.0824(1) 0.0572(6) Uani ?
P1 0.0000 0.0000 0.5000 0.0569(9) Uani ?
P2 0.0000 -0.5000 0.7500 0.0530(9) Uani ?
O1 -0.113(1) -0.211(1) 0.3357(8) 0.252(7) Uani ?
O2 -0.065(1) -0.3341(9) 0.283(1) 0.258(7) Uani ?
C1 -0.083(1) -0.229(1) 0.1872(9) 0.223(6) Uani ?
C2 -0.097(1) -0.266(1) 0.277(1) 0.206(7) Uani ?
C3 -0.085(2) -0.387(1) 0.381(1) 0.35(1) Uani ?
C4 -0.024(2) -0.349(2) 0.415(2) 0.33(2) Uani ?
C11 -0.0769(6) 0.0573(6) 0.4328(5) 0.060(2) Uani ?
C12 -0.106(1) 0.1407(8) 0.4588(7) 0.130(5) Uani ?
C13 -0.171(1) 0.1815(9) 0.4075(9) 0.181(6) Uani ?
C14 -0.1989(9) 0.1454(8) 0.3322(8) 0.118(5) Uani ?
C15 -0.1648(7) 0.0676(7) 0.3042(6) 0.077(3) Uani ?
C16 -0.1072(6) 0.0238(6) 0.3535(6) 0.060(3) Uani ?
C21 0.0804(6) -0.4502(6) 0.6814(6) 0.056(3) Uani ?
C22 0.0950(7) -0.3625(7) 0.6812(7) 0.074(3) Uani ?
C23 0.1567(7) -0.3275(7) 0.6207(7) 0.091(4) Uani ?
C24 0.1984(7) -0.3791(8) 0.5656(7) 0.091(4) Uani ?
C25 0.1843(7) -0.4661(8) 0.5636(8) 0.092(4) Uani ?
C26 0.1241(7) -0.5029(7) 0.6214(7) 0.075(3) Uani ?
H12 -0.0832 0.1686 0.5094 0.1690 Uiso calc
H13 -0.1956 0.2355 0.4265 0.2351 Uiso calc
H14 -0.2425 0.1741 0.2982 0.1532 Uiso calc
H15 -0.1821 0.0444 0.2491 0.0997 Uiso calc
H16 -0.0864 -0.0316 0.3340 0.0774 Uiso calc
H22 0.0646 -0.3251 0.7206 0.0964 Uiso calc
H23 0.1680 -0.2663 0.6201 0.1187 Uiso calc
H24 0.2397 -0.3542 0.5262 0.1179 Uiso calc
H25 0.2151 -0.5020 0.5231 0.1199 Uiso calc
H26 0.1130 -0.5641 0.6199 0.0971 Uiso calc
H1a -0.0186 -0.2059 0.1841 0.2895 Uiso calc
H1b -0.0911 -0.2793 0.1423 0.2895 Uiso calc
H3a -0.0688 -0.4471 0.3523 0.4495 Uiso calc
H3b -0.1399 -0.3957 0.4207 0.4495 Uiso calc
H4a -0.0009 -0.3861 0.4675 0.4331 Uiso calc
H4b 0.0255 -0.3400 0.3697 0.4331 Uiso calc
H4c -0.0456 -0.2885 0.4381 0.4331 Uiso calc
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Fe Fe Fe 60.20(3) ?
Fe Fe Fe 60.20(3) ?
Fe Fe S1 142.7(1) ?
Fe Fe S2 52.82(8) ?
Fe Fe S2 53.41(9) ?
Fe Fe S2 101.01(7) ?
Fe Fe Fe 59.60(6) ?
Fe Fe S1 147.9(1) ?
Fe Fe S2 52.65(7) ?
Fe Fe S2 100.61(8) ?
Fe Fe S2 52.66(8) ?
Fe Fe S1 143.4(1) ?
Fe Fe S2 100.16(8) ?
Fe Fe S2 52.78(7) ?
Fe Fe S2 53.12(8) ?
S1 Fe S2 116.4(1) ?
S1 Fe S2 111.5(1) ?
S1 Fe S2 116.2(1) ?
S2 Fe S2 104.51(9) ?
S2 Fe S2 103.2(1) ?
S2 Fe S2 103.74(9) ?
Fe S1 C1 102.2(7) ?
Fe S2 Fe 73.77(8) ?
Fe S2 Fe 74.22(9) ?
Fe S2 Fe 74.56(9) ?
C11 P1 C11 110.0(7) ?
C11 P1 C11 109.2(3) ?
C11 P1 C11 109.2(3) ?
C11 P1 C11 109.2(3) ?
C11 P1 C11 109.2(3) ?
C11 P1 C11 110.0(7) ?
C21 P2 C21 108.1(7) ?
C21 P2 C21 110.2(3) ?
C21 P2 C21 110.2(3) ?
C21 P2 C21 110.2(3) ?
C21 P2 C21 110.2(3) ?
C21 P2 C21 108.1(7) ?
C2 O2 C3 115(3) ?
S1 C1 C2 116(1) ?
O1 C2 O2 129(3) ?
O1 C2 C1 115(3) ?
O2 C2 C1 111(2) ?
O2 C3 C4 91(3) ?
P1 C11 C12 119.4(8) ?
P1 C11 C16 122.5(8) ?
C12 C11 C16 118(1) ?
C11 C12 C13 118(1) ?
C12 C13 C14 121(1) ?
C13 C14 C15 120(1) ?
C14 C15 C16 121(1) ?
C11 C16 C15 122(1) ?
P2 C21 C22 122.4(9) ?
P2 C21 C26 118.0(9) ?
C22 C21 C26 119(1) ?
C21 C22 C23 119(1) ?
C22 C23 C24 121(1) ?
C23 C24 C25 122(1) ?
C24 C25 C26 119(1) ?
C21 C26 C25 120(1) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe Fe 2.746(3) ?
Fe Fe 2.762(2) ?
Fe Fe 2.762(2) ?
Fe S1 2.259(3) ?
Fe S2 2.296(3) ?
Fe S2 2.278(3) ?
Fe S2 2.282(3) ?
S1 C1 1.88(2) ?
P1 C11 1.79(1) ?
P1 C11 1.79(1) ?
P1 C11 1.79(1) ?
P1 C11 1.79(1) ?
P2 C21 1.78(1) ?
P2 C21 1.78(1) ?
P2 C21 1.78(1) ?
P2 C21 1.78(1) ?
O1 C2 1.25(3) ?
O2 C2 1.15(3) ?
O2 C3 1.72(4) ?
C1 C2 1.50(3) ?
C3 C4 1.22(4) ?
C11 C12 1.41(2) ?
C11 C16 1.39(1) ?
C12 C13 1.41(2) ?
C13 C14 1.34(2) ?
C14 C15 1.36(2) ?
C15 C16 1.34(2) ?
C21 C22 1.36(2) ?
C21 C26 1.39(2) ?
C22 C23 1.42(2) ?
C23 C24 1.32(2) ?
C24 C25 1.35(2) ?
C25 C26 1.39(2) ?
