Asymmetric Pentameric and Tetrameric Organooxotin Clusters: Insights into Their Formation through Partial Dearylation
Murugavel, Ramaswamy; Shanmugan, Swaminathan; Organometallics 27 (2008) 2784–; doi:10.1021/om800162s

data_4071426
_publ_section_title
;
 Asymmetric Pentameric and Tetrameric Organooxotin Clusters: Insights into
 Their Formation through Partial Dearylation
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2784
_journal_paper_doi               10.1021/om800162s
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C76 H89 O24 P5 Sn4'
_chemical_formula_sum            'C76 H89 O24 P5 Sn4'
_chemical_formula_weight         2016.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.687(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   50.9261(17)
_cell_length_b                   13.6704(17)
_cell_length_c                   24.9438(9)
_cell_measurement_reflns_used    8361
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.6317
_cell_measurement_theta_min      2.9331
_cell_volume                     17358(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OXFORD DIFFRACTIOM X CALIBUR-S'
_diffrn_measurement_method       'omega(w)-q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_sigmaI/netI    0.0877
_diffrn_reflns_limit_h_max       67
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            99682
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             8096
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.607
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         20926
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0683
_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^)+(0.0539P)^2^+151.2476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                13943
_reflns_number_total             20926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800162s-file002.cif
_cod_data_source_block           newrm146a-relable-1-28
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4071426