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_4073859
_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_moiety
'C39 H63 B30 P2 Rh Sn3, C16 H36 N, C16 H36 N, C H2 Cl2'
_chemical_formula_sum            'C72 H137 B30 Cl2 N2 P2 Rh Sn3'
_chemical_formula_weight         1946.96
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.158(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6722(8)
_cell_length_b                   22.5290(7)
_cell_length_c                   24.2283(10)
_cell_measurement_reflns_used    49675
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      1.38
_cell_volume                     9523.2(7)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0960
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            126358
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.67
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  0.9055
_exptl_absorpt_correction_T_min  0.6879
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe X-Red, X-Shape'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.470
_refine_diff_density_min         -1.369
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1227
_refine_ls_number_reflns         19263
_refine_ls_number_restraints     353
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+29.0449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                14165
_reflns_number_total             19263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7006858-file001.cif
_cod_data_source_block           compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4073859