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_4324253
_publ_section_title
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 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            'C46 H142 B33 Cu N8 Sn3'
_chemical_formula_weight         1584.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   19.8584(8)
_cell_length_b                   29.4243(13)
_cell_length_c                   14.1231(8)
_cell_measurement_temperature    173(2)
_cell_volume                     8252.4(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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0867
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            60012
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.71
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       prism
_exptl_crystal_F_000             3268
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.154
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         8509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0641
_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^)+(0.0693P)^2^+53.5221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1640
_reflns_number_gt                6779
_reflns_number_total             8509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102118n_si_001_5.cif
_cod_data_source_block           hartmut30
_cod_database_code               4324253