Cyclic Dinuclear Organotin Cations Stabilized by Bulky Substituents
Wagner, Michael; Zobel, Bernhard; Dietz, Christina; Schollmeyer, Dieter; Jurkschat, Klaus; Organometallics 34 (2015) 5602–; doi:10.1021/acs.organomet.5b00829

data_4088062
_publ_section_title
;
 Cyclic Dinuclear Organotin Cations Stabilized by Bulky Substituents
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5602
_journal_paper_doi               10.1021/acs.organomet.5b00829
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C31 H82 Cl Si8 Sn2, C32 H12 B F24'
_chemical_formula_sum            'C63 H94 B Cl F24 Si8 Sn2'
_chemical_formula_weight         1815.74
_chemical_melting_point          441
_chemical_name_systematic
;         
'[1,1,3,3-bistrimethylsilylmethyl,4,4-dimethyl]-2-chlora-1,3-
distannetanium tetrakis[3,5-bis(trifluoromethyl)phenyl]borate'
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                95.528(2)
_cell_angle_beta                 100.315(3)
_cell_angle_gamma                110.312(3)
_cell_formula_units_Z            4
_cell_length_a                   18.0884(5)
_cell_length_b                   19.9197(6)
_cell_length_c                   25.3597(8)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.2790
_cell_measurement_theta_min      2.5310
_cell_volume                     8305.5(5)
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'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
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'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
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'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
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_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XcaliburS, Sapphire3'
_diffrn_measurement_method       '\w und \y scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       21
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_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.185
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       column
_exptl_crystal_F_000             3688
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.307
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1949
_refine_ls_number_reflns         30901
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1635
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23326
_reflns_number_total             30901
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00829_si_002.cif
_cod_data_source_block           compound2_3189
_cod_database_code               4088062
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              82145
_shelx_hkl_checksum              85877