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_4088065
_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 O Si8 Sn2'
_chemical_formula_sum            'C31 H82 O Si8 Sn2'
_chemical_formula_weight         933.06
_chemical_name_systematic
;
'[1,1,3,3-bistrimethylsilylmethyl,4,4-dimethyl]-2-oxo-1,3-distannetane'
;
_chemical_temperature_decomposition 483
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 106.313(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.800(6)
_cell_length_b                   9.4970(4)
_cell_length_c                   25.406(3)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      74
_cell_measurement_theta_min      65
_cell_volume                     5048.2(16)
_computing_cell_refinement       'Enraf Nonius CAD4 software'
_computing_data_collection       'Enraf Nonius CAD4 software'
_computing_data_reduction        CORINC
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'enCIFer Version 1.5'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.642
_diffrn_reflns_theta_min         3.625
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    9.833
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.584
_exptl_crystal_size_mid          0.416
_exptl_crystal_size_min          0.224
_refine_diff_density_max         2.262
_refine_diff_density_min         -2.217
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       0.00062(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         5174
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1730P)^2^+17.1257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2192
_refine_ls_wR_factor_ref         0.2277
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4633
_reflns_number_total             5174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00829_si_002.cif
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_temperature_decomposition' since the value had been '483
(dec.)'. The value '483 (dec.)' was changed to '483'.

data item '_exptl_absorpt_correction_type' value 'psi scan' was
changed to 'psi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4088065
_shelx_estimated_absorpt_t_min   0.069
_shelx_estimated_absorpt_t_max   0.217
_shelxl_version_number           2014-3
_shelx_res_checksum              99642
_shelx_hkl_checksum              19782