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_7019482
_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         'C54 H63 B11 P4 Pt2 Se2 Sn, 3(C H2 Cl2)'
_chemical_formula_sum            'C57 H69 B11 Cl6 P4 Pt2 Se2 Sn'
_chemical_formula_weight         1876.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 108.170(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8287(7)
_cell_length_b                   20.8615(7)
_cell_length_c                   21.9498(8)
_cell_measurement_reflns_used    64838
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.29
_cell_measurement_theta_min      4.56
_cell_volume                     6886.6(5)
_computing_molecular_graphics    'ortep3 for windows'
_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 IPDS II 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  0.0968
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            88407
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         5.68
_exptl_absorpt_coefficient_mu    5.832
_exptl_absorpt_correction_T_max  0.6124
_exptl_absorpt_correction_T_min  0.3587
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'x-red, x-shape'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3608
_exptl_crystal_size_max          0.2018
_exptl_crystal_size_mid          0.1293
_exptl_crystal_size_min          0.1061
_refine_diff_density_max         1.125
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.314
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         12469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.314
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0216P)^2^+24.6833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                11991
_reflns_number_total             12469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30478c.txt
_cod_data_source_block           hornung131
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7019482