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_4319230
_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            'C44 H74 In2 Ni4 O4 Si6'
_chemical_formula_weight         1300.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                84.60(2)
_cell_angle_beta                 89.36(3)
_cell_angle_gamma                89.31(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3930(10)
_cell_length_b                   15.856(2)
_cell_length_c                   19.268(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2856.6(7)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10040
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    2.246
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             1328
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.827
_refine_ls_goodness_of_fit_obs   2.987
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         10005
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      2.837
_refine_ls_restrained_S_obs      2.984
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_obs          0.0403
_refine_ls_shift/esd_max         1.226
_refine_ls_shift/esd_mean        0.060
_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         0.0769
_refine_ls_wR_factor_obs         0.0750
_reflns_number_observed          8697
_reflns_number_total             10040
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0005947_1.cif
_cod_data_source_block           (CO)CpNi(InC(SiMe3)3NiCp(CO)
_cod_depositor_comments
;
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_original_cell_volume        2856.6(6)
_cod_database_code               4319230