Octabutyl-1κ^2^<i>C</i>,2κ^2^<i>C</i>,3κ^2^<i>C</i>,4κ^2^<i>C</i>-di-μ~3~-oxo-1:2:3κ^3^<i>O</i>;2:3:4κ^2^<i>O</i>-di-μ~2~-phenoxy-1:2κ^2^<i>O</i>;3:4κ^2^<i>O</i>-diphenoxy-1κ<i>O</i>,4κ<i>O</i>-tetratin(IV)
Beckmann, Jens; Dakternieks, Dainis; Duthie, Andrew; Jurkschat, Klaus; Schürmann, Markus; Acta Crystallographica Section E 60 (2004) m1437–m1438; doi:10.1107/S1600536804022585

data_2204341
_publ_section_title
Octabutyl-1\k^2^<i>C</i>,2\k^2^<i>C</i>,3\k^2^<i>C</i>,4\k^2^<i>C</i>-di-\m~3~-oxo-1:2:3\k^3^<i>O</i>;2:3:4\k^2^<i>O</i>-di-\m~2~-phenoxy-1:2\k^2^<i>O</i>;3:4\k^2^<i>O</i>-diphenoxy-1\k<i>O</i>,4\k<i>O</i>-tetratin(IV)
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1437
_journal_page_last               m1438
_journal_paper_doi               10.1107/S1600536804022585
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Sn4 O2 (C6 H5 O)4 (C4 H9 )8]'
_chemical_formula_moiety         'C56 H92 O6 Sn4'
_chemical_formula_sum            'C56 H92 O6 Sn4'
_chemical_formula_weight         1336.06
_chemical_name_common            Bis(tetrabutyldiphenoxydistannoxane)
_chemical_name_systematic
;
di-\m-(phenoxy)-1:2\k^2^O;-3:4\k^2^O-diphenoxy-1\kO,4\kO-octabutyl-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^2^O-tetratin(IV)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.070(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.1456(4)
_cell_length_b                   17.1448(6)
_cell_length_c                   13.3802(6)
_cell_measurement_reflns_used    24855
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.10
_cell_volume                     2959.50(19)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 342
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       \w
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24855
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.712
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.454
_refine_ls_abs_structure_details 'Flack (1983), 5263 Friedel pairs'
_refine_ls_abs_structure_Flack   0.394(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         12278
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0255
_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^)] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0443
_reflns_number_gt                9730
_reflns_number_total             12278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hb6086.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21'
_cod_database_code               2204341
_cod_database_fobs_code          2204341