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_4324252
_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            'C95 H308 Ag2 B66 N15 O5 Sn6'
_chemical_formula_weight         3383.02
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.485(6)
_cell_angle_beta                 66.041(6)
_cell_angle_gamma                60.101(5)
_cell_formula_units_Z            1
_cell_length_a                   17.1431(13)
_cell_length_b                   17.3073(13)
_cell_length_c                   18.9524(16)
_cell_measurement_temperature    173(2)
_cell_volume                     4439.7(7)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62670
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.67
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  0.8902
_exptl_absorpt_correction_T_min  0.8029
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe XRED, XSHAPE'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       prism
_exptl_crystal_F_000             1747
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.680
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         17987
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+5.6919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                15347
_reflns_number_total             17987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102118n_si_001_4.cif
_cod_data_source_block           hs84
_cod_original_cell_volume        4439.7(6)
_cod_database_code               4324252