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_4323676
_publ_section_title
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 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            'C18 H27 Fe2 In O8 Si3'
_chemical_formula_weight         682.19
_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'
_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                 90.17(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.278(3)
_cell_length_b                   9.603(2)
_cell_length_c                   37.554(8)
_cell_measurement_temperature    199(2)
_cell_volume                     5510(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      199(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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            9660
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    2.036
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             2736
_refine_diff_density_max         1.830
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.00116(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.254
_refine_ls_goodness_of_fit_obs   1.105
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.349
_refine_ls_restrained_S_obs      1.105
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_obs          0.0465
_refine_ls_shift/esd_max         -0.143
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+48.3340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2701
_refine_ls_wR_factor_obs         0.1165
_reflns_number_observed          4321
_reflns_number_total             5313
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9704804_2.cif
_cod_data_source_block           '[InC(SiMe3)3][Fe2(CO)8]_Compound3'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+48.3340P] 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^)+(0.0625P)^2^+48.3340P] 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        5509.7(19)
_cod_database_code               4323676