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_4324251
_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            'C52 H170 Au2 B44 N8 Sn4'
_chemical_formula_weight         2252.38
_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                 100.348(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.1078(7)
_cell_length_b                   26.7184(12)
_cell_length_c                   17.1513(9)
_cell_measurement_temperature    173(2)
_cell_volume                     5007.4(5)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'STOE IPDS2T'
_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  0.0828
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            69766
_diffrn_reflns_theta_full        26.95
_diffrn_reflns_theta_max         26.95
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    3.95
_exptl_absorpt_correction_T_max  0.6135
_exptl_absorpt_correction_T_min  0.4443
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED X-SHAPE'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       needle
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.888
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         10649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0065P)^2^+14.0813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                8784
_reflns_number_total             10649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102118n_si_001_3.cif
_cod_data_source_block           hs41
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        '    C52 H170 Au2 B44 N8 Sn4'
_cod_database_code               4324251