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_4324249
_publ_section_title
;
 Homoleptic Coinage Metal Compounds of Group(IV) heteroborates
;
_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_sum            'C76 H274 Ag7 B88 N11 Sn8'
_chemical_formula_weight         3998.95
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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            2
_cell_length_a                   15.8873(2)
_cell_length_b                   28.9709(3)
_cell_length_c                   19.5813(3)
_cell_measurement_temperature    173(2)
_cell_volume                     9012.7(2)
_computing_cell_refinement       'Stoe X-Area'
_computing_data_collection       'Stoe WinXpose'
_computing_data_reduction        'Stoe X-Area'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  SHELX97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            94178
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.865
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       prism
_exptl_crystal_F_000             3952
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.739
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         19088
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+13.1496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                17460
_reflns_number_total             19088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102118n_si_001_1.cif
_cod_data_source_block           fk18
_cod_database_code               4324249