Replacement of CO ligands by the isolobal gallium(I) compound GaR [R = C(SiMe3)3], formation of the transition metal gallium compounds Mn2(CO)8(μ-GaR)2 and Fe3(CO)9(μ-CO)(μ-GaR)2
Uhl, Werner; Benter, Maike; Prött, Malte; Journal of the Chemical Society, Dalton Transactions  (2000) 643–; doi:10.1039/a909658b

data_7009271
_publ_section_title
;
 Replacement of CO ligands by the isolobal gallium(I) compound GaR
 [R&#x2005;=&#x2005;C(SiMe3)3], formation of the transition metal
 gallium compounds Mn2(CO)8(\m-GaR)2 and Fe3(CO)9(\m-CO)(\m-GaR)2
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              643
_journal_paper_doi               10.1039/a909658b
_journal_year                    2000
_chemical_formula_sum            'C33 H54 F2.5 Fe3 Ga2 O10 Si6'
_chemical_formula_weight         1133.79
_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-97
_cell_angle_alpha                75.71(2)
_cell_angle_beta                 80.740(10)
_cell_angle_gamma                74.490(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3853(9)
_cell_length_b                   14.757(2)
_cell_length_c                   19.118(2)
_cell_measurement_temperature    213
_cell_volume                     2459.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_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  0.0863
_diffrn_reflns_av_sigmaI/netI    0.0606
_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       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29842
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    2.146
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1157
_exptl_crystal_size_max          1.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.674
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.674
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          1.061
_refine_ls_shift/su_mean         0.012
_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          0.0849
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                7207
_reflns_number_total             8916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909658b.txt
_cod_data_source_block           Fe3(CO)9((-CO)((-GaR)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        2459.7(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C33 H54 F2.50 Fe3 Ga2 O10 Si6'
_cod_database_code               7009271