Reaction of Ni2Cp2(μ-CO)2 with the Alkylgallium(I) and Alkylindium(I) Compounds E4[C(SiMe3)3]4 (E = Ga, In). Insertion of E-R Groups into the Ni-Ni Bond versus Replacement of CO by the Isolobal E-R Ligands
Werner Uhl; Sandra Melle; Gernot Frenking; Michael Hartmann; Inorganic Chemistry 40 (2001) 750–755; doi:10.1021/ic0005947

data_4319231
_publ_section_title
;
 Reaction of Ni2Cp2(\m-CO)2 with the Alkylgallium(I) and Alkylindium(I)
 Compounds E4[C(SiMe3)3]4 (E = Ga, In). Insertion of E-R Groups into the
 Ni-Ni Bond versus Replacement of CO by the Isolobal E-R Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              750
_journal_page_last               755
_journal_paper_doi               10.1021/ic0005947
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C30 H64 In2 Ni2 Si6'
_chemical_formula_weight         940.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 95.61(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3800(10)
_cell_length_b                   16.678(2)
_cell_length_c                   13.689(2)
_cell_measurement_temperature    213
_cell_volume                     2131.2(5)
_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  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16513
_diffrn_reflns_theta_max         25.83
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    2.125
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             964
_refine_diff_density_max         0.714
_refine_diff_density_min         -2.103
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.059
_refine_ls_goodness_of_fit_obs   2.151
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         7594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.059
_refine_ls_restrained_S_obs      2.151
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_obs          0.0457
_refine_ls_shift/esd_max         0.157
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0977
_refine_ls_wR_factor_obs         0.0969
_reflns_number_observed          6875
_reflns_number_total             7594
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0005947_2.cif
_cod_data_source_block           (CpNi)2(InC(SiMe3)3)2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0100P)^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^)+(0.0100P)^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_database_code               4319231