Tetraorganodistannoxanes: formation of a novel cis-ladder†
Schulte, Marcus; Schürmann, Markus; Jurkschat, Klaus; Dakternieks, Dainis; Chemical Communications  (1999) 1291–; doi:10.1039/a901557d

data_7110505
_publ_section_title
;
 Tetraorganodistannoxanes: formation of a novel cis-ladder&#x2020;
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1291
_journal_paper_doi               10.1039/a901557d
_journal_year                    1999
_chemical_formula_sum            'C32 H76 Cl4 O2 Si8 Sn4'
_chemical_formula_weight         1334.21
_chemical_name_systematic
;
 cis-\m~2~-Cl-\m~3~-O-[1,3-Bis(trimethylsilylmethyl)-1,3-dichloro-1,3-
 distanna-2-oxa-5,8-disila-5,5,8,8-tetramethyl-cyclo-6-nonine]-dimer
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.643(1)
_cell_angle_beta                 75.868(1)
_cell_angle_gamma                68.096(1)
_cell_formula_units_Z            2
_cell_length_a                   13.240(1)
_cell_length_b                   15.536(1)
_cell_length_c                   16.387(1)
_cell_measurement_reflns_used    40282
_cell_measurement_temperature    291(1)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      4.09
_cell_volume                     3011.7(4)
_computing_cell_refinement
;
 DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection       'Nonius KappaCCD'
_computing_data_reduction
;
 DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(1)
_diffrn_detector_area_resol_mean '19 vertical, 18 horizontal'
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method
;
714 frames via \w-rotation (\D\w=1\%) and two times 5s per frame
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         4.09
_diffrn_standards_decay_%        0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.20
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_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.841
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_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         10574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0427P)^2^+0.0908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                7455
_reflns_number_total             10574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            901557dsup1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (24
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (58 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110505