Preparation and Precise Structural Determination of a Second Ga84 Cluster Compound. A First Hint for Cluster Doping and Its Fundamental Consequences in the Field of Chemistry and Physics of Nanoscaled Metalloid Cluster Material
Andreas Schnepf; Bettina Jee; Hansgeorg Schnöckel; Edgar Weckert; Alke Meents; Daniel Lübbert; Erik Herrling; Bernd Pilawa; Inorganic Chemistry 42 (2003) 7731–7733; doi:10.1021/ic035031k

data_4312638
_publ_section_title
;
 Preparation and Precise Structural Determination of a Second Ga84 Cluster
 Compound. A First Hint for Cluster Doping and Its Fundamental
 Consequences in the Field of Chemistry and Physics of Nanoscaled
 Metalloid Cluster Material
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7731
_journal_page_last               7733
_journal_paper_doi               10.1021/ic035031k
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C183 H480 Br Ga84 Li4 N20 O14 Si40'
_chemical_formula_weight         10273.62
_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                96.174(17)
_cell_angle_beta                 114.83(2)
_cell_angle_gamma                117.04(3)
_cell_formula_units_Z            1
_cell_length_a                   22.466(2)
_cell_length_b                   22.699(2)
_cell_length_c                   22.964(2)
_cell_measurement_reflns_used    388188
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.386
_cell_measurement_theta_min      1.5
_cell_volume                     8797(5)
_computing_cell_refinement
'XDS (Kabsch, W. (1993). J. Appl. Crystallogr. 26, 795-800)'
_computing_data_collection       'mar345 (MAR Resaerch)'
_computing_data_reduction
'XDS (Kabsch, W. (1993). J. Appl. Crystallogr. 26, 795-800)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.66666667
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Mar345 image plate scanner'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  'Si 113 double crystal'
_diffrn_radiation_source         'DORISIII storage ring, Beamline C'
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_radiation_wavelength     0.36465
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_sigmaI/netI    0.028
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            631631
_diffrn_reflns_theta_full        21.39
_diffrn_reflns_theta_max         21.39
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.9585
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5041
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.481
_refine_diff_density_min         -2.160
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1902
_refine_ls_number_reflns         138648
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+10.6640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                113391
_reflns_number_total             138648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035031ksi20030903_025506.cif
_cod_data_source_block           ga84
_cod_original_cell_volume        8797.7(15)
_cod_database_code               4312638