Hydrolysis products of diorganotin dihalides. I. Bis[1,3-dihydroxo-1,1,3,3-tetrakis(2-methyl-2-phenylpropyl)distannoxane]
Reuter, Hans; Pawlak, Rüdiger; Acta Crystallographica Section C 56 (2000) 804–805; doi:10.1107/S0108270100006016

data_2011151
_publ_section_title
;
 Hydrolysis products of diorganotin dihalides. I.
 Bis[1,3-dihydroxo-1,1,3,3-tetrakis(2-methyl-2-phenylpropyl)distannoxane]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              804
_journal_page_last               805
_journal_paper_doi               10.1107/S0108270100006016
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Sn4 O2 (OH)4 (C10 H13)8]'
_chemical_formula_sum            'C80 H108 O6 Sn4'
_chemical_formula_weight         1640.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.19(2)
_cell_angle_beta                 81.944(19)
_cell_angle_gamma                66.91(2)
_cell_formula_units_Z            1
_cell_length_a                   10.878(2)
_cell_length_b                   11.598(3)
_cell_length_c                   17.077(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.52
_cell_measurement_theta_min      5.07
_cell_volume                     1896.3(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1997b)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .991
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .033
_diffrn_reflns_av_sigmaI/netI    .038
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7739
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_T_max  .713
_exptl_absorpt_correction_T_min  .652
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   'SHELXTL (Sheldrick, 1997b)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          .43
_exptl_crystal_size_mid          .29
_exptl_crystal_size_min          .25
_refine_diff_density_max         .618
_refine_diff_density_min         -.507
_refine_ls_extinction_coef       .0007(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997a)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          .039
_refine_ls_R_factor_gt           .028
_refine_ls_shift/su_max          .011
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0339P)^2^+0.3893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .072
_reflns_number_gt                5394
_reflns_number_total             6615
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1470.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z 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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1896.4(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2011151
_cod_database_fobs_code          2011151