Homoleptic Coinage Metal Compounds of Group(IV) heteroborates
Hartmut Schubert; Jörg-Alexander Dimmer; Fritz-Robert Küchle; Klaus Eichele; Lars Wesemann; Inorganic Chemistry 50 (2011) 664–670; doi:10.1021/ic102118n

data_4324250
_publ_section_title
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 Homoleptic Coinage Metal Compounds of Group(IV) heteroborates
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              664
_journal_page_last               670
_journal_paper_doi               10.1021/ic102118n
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'Ag6 B66 Ge6 H66, 6(C8 H20 N), 6(C2 H3 N)'
_chemical_formula_sum            'C60 H204 Ag6 B66 Ge6 N12'
_chemical_formula_weight         2890.69
_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   calculated
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.385(6)
_cell_angle_beta                 81.051(6)
_cell_angle_gamma                75.412(6)
_cell_formula_units_Z            1
_cell_length_a                   15.3897(11)
_cell_length_b                   15.6967(11)
_cell_length_c                   15.7315(13)
_cell_measurement_reflns_used    31947
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.21
_cell_measurement_theta_min      4.58
_cell_volume                     3363.3(5)
_computing_cell_refinement       x-Area
_computing_data_collection       x-Area
_computing_data_reduction        x-Area
_computing_molecular_graphics    'ortep for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       '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  0.1122
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44710
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         5.67
_exptl_absorpt_coefficient_mu    2.210
_exptl_absorpt_correction_T_max  0.8002
_exptl_absorpt_correction_T_min  0.6135
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'x-red, x-shape'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.845
_refine_diff_density_min         -2.308
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         12154
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0713
_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^)+(0.0699P)^2^+16.3261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1790
_reflns_number_gt                10339
_reflns_number_total             12154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102118n_si_001_2.cif
_cod_data_source_block           jd92
_cod_original_cell_volume        3363.3(4)
_cod_database_code               4324250