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 [PPh~4~]~2~[Fe~4~S~4~(SCH~2~CO~2~C~2~H~5~)~4~]
Jack Silver; George R. Fern; John R. Miller; Catherine A. McCammon; David J. Evans; G. Jeffery Leigh; Inorganic Chemistry 38 (1999) 4256–4261; doi:10.1021/ic980157g

data_4322444
_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 M\"ossbauer Spectra of Models
 for the [4Fe-4S]^2+^ Clusters of Iron-Sulfur Proteins and the Structure
 of [PPh~4~]~2~[Fe~4~S~4~(SCH~2~CO~2~C~2~H~5~)~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       \w-2\q
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.073
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_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -15
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_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
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_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_method     none
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_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 = 4Fo^2^/ (\s^2^(Fo^2^) + 0.0016 Fo^4^)'
_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