Selenium adducts of germa- and stanna-closo-dodecaborate: coordination at platinum, structural studies and NMR spectroscopy.
Dimmer, Jörg-Alexander; Hornung, Martin; Eichele, Klaus; Wesemann, Lars; Dalton transactions (Cambridge, England : 2003) 41 (2012) 8989–8996; doi:10.1039/c2dt30478c

data_7019483
_publ_section_title
;
 Selenium adducts of germa- and stanna-closo-dodecaborate: coordination at
 platinum, structural studies and NMR spectroscopy.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8989
_journal_page_last               8996
_journal_paper_doi               10.1039/c2dt30478c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'C27 H48 B22 Ge2 P2 Pt Se2, 2(C13 H30 N), 3(C H2 Cl2)'
_chemical_formula_sum            'C56 H114 B22 Cl6 Ge2 N2 P2 Pt Se2'
_chemical_formula_weight         1826.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   calculated
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.404(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8228(6)
_cell_length_b                   31.0793(15)
_cell_length_c                   21.1656(11)
_cell_measurement_reflns_used    30401
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.21
_cell_measurement_theta_min      4.39
_cell_volume                     8434.8(7)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54848
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         5.78
_exptl_absorpt_coefficient_mu    3.489
_exptl_absorpt_correction_T_max  0.7082
_exptl_absorpt_correction_T_min  0.4971
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'x-red, x-shape'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7625
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0322P)^2^+89.2776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                7189
_reflns_number_total             7625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30478c.txt
_cod_data_source_block           jd103
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C56 H114 B22 Cl6 Ge2 N2 P2 Pt1 Se2'
_cod_database_code               7019483