[(η^5^-C~5~Me~5~)~2~Mo~2~(μ-I)~4~]^+^[FeI~4~]^{-^}.[(η^5^-C~5~Me~5~)~2~Mo~2~I~2~(μ-I)~2~(μ-O)]
Gordon, J. C.; Fanwick, P. E.; Poli, R.; Acta Crystallographica Section C 52 (1996) 1098–1101; doi:10.1107/S0108270195016283

data_2004846
_publ_section_title
'[(\h^5^-C~5~Me~5~)~2~Mo~2~(\m-I)~4~]^+^[FeI~4~]^{-^}.[(\h^5^-C~5~Me~5~)~2~Mo~2~I~2~(\m-I)~2~(\m-O)]'
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1098
_journal_page_last               1101
_journal_paper_doi               10.1107/S0108270195016283
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
'[Mo2 (C10 H15)2 I4]  [Fe I4]  , [Mo2 (C10 H15)2 I4 O1]'
_chemical_formula_sum            'C40 H60 Fe I12 Mo4 O'
_chemical_formula_weight         2519.38
_chemical_name_systematic
;
bis(pentamethylcyclopentadienyl)tetra(\m-iodo)dimolybdenum(III,IV)
tetraiodoferrate(III), inclusion complex with
bis(pentamethylcyclopentadienyl)di(\m-iodo)(\m-oxo)diiododimolybdenum(IV)
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_type_scat_source
International_Tables_for_X-Ray_Crystallography_(1974,_Vol._IV)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.295(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0939(7)
_cell_length_b                   15.464(4)
_cell_length_c                   16.854(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    20
_cell_measurement_theta_max      23
_cell_measurement_theta_min      19
_cell_volume                     3040.4(9)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  CIF_VAX_MolEN
_computing_structure_refinement  LSFM_MolEN
_computing_structure_solution    SHELXS86_(Sheldrick,_1985)
_diffrn_ambient_temperature      20
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4140
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_time  83
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.077
_exptl_absorpt_correction_T_max  0.2833
_exptl_absorpt_correction_T_min  0.1424
_exptl_absorpt_correction_type   refined_empirical_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.75
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2276
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.19
_refine_diff_density_min         -1.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.619
_refine_ls_hydrogen_treatment    'not refined, U = 1.3Ueq of bonding atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3198
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\sFo^2^ + (0.020Fo)^2^ + 1.000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.063
_reflns_number_observed          3198
_reflns_number_total             4140
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            bk1202.cif
_cod_data_source_block           RPJG2
_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 '1/[\sFo^2^ + (0.020Fo)^2^ +
1.000]' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 1/[\sFo^2^ +
(0.020Fo)^2^ + 1.000]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3040.5(14)
_cod_original_sg_symbol_Hall     '-P 2y1'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C40 H60 Fe1 I12 Mo4 O1'
_cod_database_code               2004846