Bis(cyclopentenylacetato)tetramethyldistannoxane dimer
Ahmad, Aftab; Khan, Azim; Ali, Saqib; Parvez, Masood; Acta Crystallographica Section E 62 (2006) m1167–m1169; doi:10.1107/S1600536806014966

data_2208956
_publ_section_title
;
 Bis(cyclopentenylacetato)tetramethyldistannoxane dimer
;
_journal_coeditor_code           LH2056
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1167
_journal_page_last               m1169
_journal_paper_doi               10.1107/S1600536806014966
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Sn4 (C1 H3)8 (C7 H9 O2)4 O2]'
_chemical_formula_moiety         'C36 H60 O10 Sn4'
_chemical_formula_sum            'C36 H60 O10 Sn4'
_chemical_formula_weight         1127.60
_chemical_name_common
;
bis(cyclopentenylacetato)tetramethyldistannoxane dimer
;
_chemical_name_systematic
;
tetra-\m~2~-(cyclopent-2-enyl)acetato-
1:2\k^2^O:O';1:3\k^2^O:O';2:4\k^2^O:O';3:4\k^2^O:O'-octamethyl-
1\k^2^C,2\k^2^C,3\k^2^C,4\k^2^C-di-\m~3~-oxo-1:2:3\k^3^O;2:3:4\k^3^O-tetratin
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                84.584(9)
_cell_angle_beta                 76.014(9)
_cell_angle_gamma                89.404(15)
_cell_formula_units_Z            1
_cell_length_a                   7.572(2)
_cell_length_b                   11.154(3)
_cell_length_c                   13.387(4)
_cell_measurement_reflns_used    9218
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.5
_cell_volume                     1092.1(5)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.037
_diffrn_reflns_av_sigmaI/netI    0.061
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9216
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.5
_exptl_absorpt_coefficient_mu    2.31
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.97
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.97
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0404P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.074
_refine_ls_wR_factor_ref         0.084
_reflns_number_gt                3581
_reflns_number_total             4974
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2056.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_database_code               2208956
_cod_database_fobs_code          2208956