A Tetranuclear Iron Cluster Complex: [{Fe(CO)~3~}~3~{μ~3~-CC[Fe(CO)~2~(η^5^-C~5~H~5~)]C(CF~3~)}]
Muir, K. W.; Manojlovic-Muir, L.; Morrice, F.; Guennou, K.; Pétillon, F.; Rumin, R.; Acta Crystallographica Section C 53 (1997) 219–222; doi:10.1107/S0108270196012632

data_2005924
_publ_contact_author
;
Kenneth W. Muir
Chemistry Department
University of Glasgow
Glasgow G12 8QQ
Scotland
;
_publ_section_title
;
 A Tetranuclear Iron Cluster Complex:
 [{Fe(CO)~3~}~3~{\m~3~-CC[Fe(CO)~2~(\h^5^-C~5~H~5~)]C(CF~3~)}]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              219
_journal_page_last               222
_journal_paper_doi               10.1107/S0108270196012632
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Fe4 (C5 H5) (C4 F3) (C O)11]'
_chemical_formula_sum            'C20 H5 F3 Fe4 O11'
_chemical_formula_weight         701.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method
;
Spawned by the program SHELXL-93 (Sheldrick, 1994) then completed by a
local program CIFwrite (Pawson & Muir, 1996)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.845(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.3869(14)
_cell_length_b                   12.1954(8)
_cell_length_c                   13.5700(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      16.1
_cell_volume                     4722.0(5)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'GX (Mallinson & Muir, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
'CIFWRITE (Pawson & Muir, 1996) and PLATON (Spek, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w/2\q
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4836
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.491
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            maroon
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.023
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_hydrogen_treatment    'H atoms riding, with U(H) = 1.2U~eq~(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_obs          0.0406
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0396P)^2^+3.1396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0941
_refine_ls_wR_factor_obs         0.0741
_reflns_number_observed          2784
_reflns_number_total             4624
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1141.cif
_cod_data_source_block           k4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0396P)^2^+3.1396P] 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^)+(0.0396P)^2^+3.1396P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2005924