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_4319232
_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 Ga2 Ni2 Si6'
_chemical_formula_weight         850.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.914(3)
_cell_length_b                   17.073(3)
_cell_length_c                   18.490(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4202.9(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30084
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    2.340
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1784
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.668
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7707
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.673
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          1.550
_refine_ls_shift/su_mean         0.084
_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_gt          0.0786
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                6201
_reflns_number_total             7707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0005947_3.cif
_cod_data_source_block           (CpNi)2(GaC(SiMe3)3)2
_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        4202.9(15)
_cod_database_code               4319232