Organometallic Iron Indium Derivatives Prepared by the Reaction of Carbonyliron Compounds with the Alkylindium(I) Derivative In4[C(SiMe3)3]4
Werner Uhl; Sven Uwe Keimling; Michael Pohlmann; Siegfried Pohl; Wolfgang Saak; Wolfgang Hiller; Markus Neumayer; Inorganic Chemistry 36 (1997) 5478–5482; doi:10.1021/ic9704804

data_4323675
_publ_section_title
;
 Organometallic Iron Indium Derivatives Prepared by the Reaction of
 Carbonyliron Compounds with the Alkylindium(I) Derivative In4[C(SiMe3)3]4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5478
_journal_page_last               5482
_journal_paper_doi               10.1021/ic9704804
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C30 H54 Fe3 In2 O10 Si6'
_chemical_formula_weight         1140.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.02(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.361(2)
_cell_length_b                   19.929(3)
_cell_length_c                   17.648(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4829.6(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8860
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    2.012
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_F_000             2296
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.855
_refine_ls_goodness_of_fit_obs   0.843
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.899
_refine_ls_restrained_S_obs      0.843
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_obs          0.0386
_refine_ls_shift/esd_max         -0.784
_refine_ls_shift/esd_mean        0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1259
_refine_ls_wR_factor_obs         0.1028
_reflns_number_observed          6515
_reflns_number_total             8500
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9704804_1.cif
_cod_data_source_block           '[InC(SiMe3)3]2[Fe3(CO)10]_Compound2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] 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        4829.6(13)
_cod_database_code               4323675