Mixed phosphine and group-13 metal ligator complexes [(PR(3))(a)M(ECp*)(b)] (M = Mo, Ni; E = Ga, Al; R = C(6)H(5), cyclo-C(6)H(11), CH(3)).
Molon, Mariusz; Bollermann, Timo; Gemel, Christian; Schaumann, Julian; Fischer, Roland A.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 10769–10774; doi:10.1039/c1dt10583c

data_7016663
_publ_section_title
;
 Mixed phosphine and group-13 metal ligator complexes
 [(PR(3))(a)M(ECp*)(b)] (M = Mo, Ni; E = Ga, Al; R = C(6)H(5),
 cyclo-C(6)H(11), CH(3)).
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10769
_journal_page_last               10774
_journal_paper_doi               10.1039/c1dt10583c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C48 H75 Ga3 Ni P'
_chemical_formula_sum            'C48 H75 Ga3 Ni P'
_chemical_formula_weight         950.92
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   26.9627(3)
_cell_length_b                   26.9627(3)
_cell_length_c                   26.9627(3)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.38
_cell_volume                     19601.5(4)
_computing_cell_refinement       'CrysAlis RED 1.171.13, Oxford Diffraction'
_computing_data_collection       'CrysAlis CCD 1.171.13, Oxford Diffraction'
_computing_data_reduction        'CrysAlis RED 1.171.13, Oxford Diffraction'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            63101
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    2.072
_exptl_absorpt_correction_T_max  0.6821
_exptl_absorpt_correction_T_min  0.6711
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7984
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         2878
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+7.4881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                2473
_reflns_number_total             2878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10583c.txt
_cod_data_source_block           Ni(GaCpstar)3(PCy3)
_cod_database_code               7016663