Chalcogen chemistry of group(IV) closo-dodecaborates, synthesis, theory and coordination chemistry.
Dimmer, Jörg-Alexander; Hornung, Martin; Weigend, Florian; Wesemann, Lars; Dalton transactions (Cambridge, England : 2003) 39 (2010) 7504–7512; doi:10.1039/c003042b

data_7025734
_publ_section_title
;
 Chalcogen chemistry of group(IV) closo-dodecaborates, synthesis, theory
 and coordination chemistry.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7504
_journal_page_last               7512
_journal_paper_doi               10.1039/c003042b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'C27 H48 B22 P2 Pt S2 Sn2, 2(C8 H20 N), 3(C2 H3 N) '
_chemical_formula_sum            'C49 H97 B22 N5 P2 Pt S2 Sn2'
_chemical_formula_weight         1552.76
_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                 105.233(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2397(6)
_cell_length_b                   22.4086(12)
_cell_length_c                   26.6785(14)
_cell_measurement_reflns_used    40236
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.42
_cell_measurement_theta_min      2.95
_cell_volume                     7060.1(6)
_computing_cell_refinement       x-Area
_computing_data_collection       x-Area
_computing_data_reduction        x-Area
_computing_molecular_graphics    'ortep3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Stoe IPDS II'
_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  0.1118
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            75007
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         5.68
_exptl_absorpt_coefficient_mu    2.820
_exptl_absorpt_correction_T_max  0.7972
_exptl_absorpt_correction_T_min  0.3383
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'x-red, x-shape'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.2993
_exptl_crystal_size_mid          0.2466
_exptl_crystal_size_min          0.0723
_refine_diff_density_max         1.453
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         12739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0278P)^2^+13.0116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                9983
_reflns_number_total             12739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c003042b.txt
_cod_data_source_block           hornung116
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7025734