Molecular Alloys, Linking Organometallics with Intermetallic Hume-Rothery Phases: The Highly Coordinated Transition Metal Compounds [M(ZnR)n] (n >= 8) Containing Organo-Zinc Ligands
Thomas Cadenbach; Timo Bollermann; Christian Gemel; Mustafa Tombul; Israel Fernandez; Moritz von Hopffgarten; Gernot Frenking; Roland A. Fischer; Journal of the American Chemical Society 131 (2009) 16063–16077; doi:10.1021/ja904061w

data_4105280
_publ_contact_author_address
;
 Lehrstuhl fuer Anorganische Chemie 2
 Organometallics and Materials
 Ruhr-Universitaet Bochum
 Universitaetsstrasse 150
 44780 Bochum (Germany)
;
_publ_contact_author_email       roland.fischer@ruhr-uni-bochum.de
_publ_contact_author_fax         '0049 234 3214174'
_publ_contact_author_name        'Roland A. Fischer'
_publ_contact_author_phone       '0049 234 3224174'
_publ_section_title
;
 Molecular Alloys, Linking Organometallics with Intermetallic Hume-Rothery
 Phases: The Highly Coordinated Transition Metal Compounds [M(ZnR)n] (n >=
 8) Containing Organo-Zinc Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16063
_journal_page_last               16077
_journal_paper_doi               10.1021/ja904061w
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C44 H72 Ga4 Mo Zn4'
_chemical_formula_weight         1237.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.81(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.745(3)
_cell_length_b                   23.559(5)
_cell_length_c                   18.921(5)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      0
_cell_volume                     5669(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun  6 2003,13:53:32)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun  6 2003,13:53:32)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun  6 2003,13:53:32)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1509
_diffrn_reflns_av_sigmaI/netI    0.2209
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46420
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    3.767
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       prism
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.704
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         9951
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_gt           0.0622
_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^)+(0.0954P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.2094
_reflns_number_gt                4272
_reflns_number_total             9951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja904061w_si_002_02.cif
_cod_data_source_block           3
_cod_database_code               4105280