1,2-Carbastanna-closo-dodecaborate, a New Tin Ligand in Coordination Chemistry: Synthesis, Structure, and Reactivity
Joosten, Dominik; Weissinger, Ines; Kirchmann, Marius; Maichle-Mössmer, Cäcilia; Schappacher, Falko M.; Pöttgen, Rainer; Wesemann, Lars; Organometallics 26 (2007) 5696–; doi:10.1021/om7006858

data_4073858
_publ_section_title
;
 1,2-Carbastanna-closo-dodecaborate, a New Tin Ligand in Coordination
 Chemistry:&#x00A0; Synthesis, Structure, and Reactivity
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5696
_journal_paper_doi               10.1021/om7006858
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C76 H87 Au4 B20 Cl4 P4 Sn2'
_chemical_formula_weight         2507.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 101.118(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.1882(17)
_cell_length_b                   20.2044(9)
_cell_length_c                   35.831(2)
_cell_measurement_temperature    173(2)
_cell_volume                     17892.6(18)
_computing_cell_refinement       'Stoe X-Area'
_computing_data_collection       'Stoe X-Area'
_computing_data_reduction        'Stoe X-Area'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.826
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       \w-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  0.1055
_diffrn_reflns_av_sigmaI/netI    0.1607
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            95238
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         6.81
_exptl_absorpt_coefficient_mu    7.37
_exptl_absorpt_correction_T_max  0.4558
_exptl_absorpt_correction_T_min  0.2283
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             9496
_exptl_crystal_size_max          0.2653
_exptl_crystal_size_mid          0.2178
_exptl_crystal_size_min          0.1556
_refine_diff_density_max         2.233
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1933
_refine_ls_number_reflns         31158
_refine_ls_number_restraints     2092
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1663
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                16669
_reflns_number_total             31158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7006858-file001.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        17892.7(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4073858