Homoleptic Hexa and Penta Gallylene Coordinated Complexes of Molybdenum and Rhodium
Timo Bollermann; Thomas Cadenbach; Christian Gemel; Kerstin Freitag; Mariusz Molon; Vanessa Gwildies; Roland A. Fischer; Inorganic Chemistry 50 (2011) 5808–5814; doi:10.1021/ic200699f

data_4325447
_publ_contact_author
;
        R.A. Fischer 
        Lehrstuhl fuer Anorganische Chemie II
        Ruhr-Universitaet Bochum
        Universitaetsstrasse 150
        44780 Bochum
        Bundesrepublik Deutschland
;
_publ_contact_author_email       roland.fischer@ruhr-uni-bochum.de
_publ_contact_author_fax         '049 234 321-4174'
_publ_contact_author_phone       '049 234 32-24174'
_publ_section_title
;
 Homoleptic Hexa and Penta Gallylene Coordinated Complexes of Molybdenum
 and Rhodium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5808
_journal_page_last               5814
_journal_paper_doi               10.1021/ic200699f
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C78 H114 Ga6 Mo'
_chemical_formula_weight         1565.95
_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                79.893(7)
_cell_angle_beta                 87.157(7)
_cell_angle_gamma                77.266(7)
_cell_formula_units_Z            2
_cell_length_a                   12.2106(9)
_cell_length_b                   14.7410(12)
_cell_length_c                   21.1396(17)
_cell_measurement_reflns_used    69567
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.61
_cell_volume                     3653.6(5)
_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      113(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Sapphire2-CCD, Oxford Diffraction'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_sigmaI/netI    0.1838
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            69567
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    2.391
_exptl_absorpt_correction_T_max  0.620
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       prism
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.149
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.756
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         16576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.756
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                7509
_reflns_number_total             16576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200699f_si_002_1.cif
_cod_data_source_block           1
_cod_database_code               4325447