Preparation and Structural Characterization of Molecular Al-O-Sn(II) and Al-O-Sn(IV) Compounds
Sharanappa Nembenna; Sanjay Singh; Anukul Jana; Herbert W. Roesky; Ying Yang; Hongqi Ye; Holger Ott; Dietmar Stalke; Inorganic Chemistry 48 (2009) 2273–2276; doi:10.1021/ic802151c

data_4301614
_publ_contact_author             'Prof. Dr Herbert W. Roesky'
_publ_contact_author_email       hroesky@gwdg.de
_publ_section_title
;
Preparation and Structural Characterization of Molecular Al-O-Sn(II)
and Al-O-Sn(IV) Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2273
_journal_page_last               2276
_journal_paper_doi               10.1021/ic802151c
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C48 H59 Al N2 O Sn'
_chemical_formula_weight         825.64
_chemical_melting_point          169.5(15)
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.5200(10)
_cell_angle_beta                 84.9510(10)
_cell_angle_gamma                81.8840(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4600(8)
_cell_length_b                   11.5128(8)
_cell_length_c                   16.7507(12)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.258
_cell_measurement_theta_min      2.094
_cell_volume                     2171.7(3)
_computing_cell_refinement       'SAINT V7.34A'
_computing_data_collection       'APEX2 v2.1-0'
_computing_data_reduction        'SAINT V7.34A'
_computing_molecular_graphics    'XP in SHELXTL ver. 6.10'
_computing_publication_material  'XP in SHELXTL ver. 6.10'
_computing_structure_refinement  'SHELXL in SHELXTL ver. 6.10'
_computing_structure_solution    'SHELXS in SHELXTL ver. 6.10'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex II with D8-Goniometer'
_diffrn_measurement_method       'omega scans'
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34307
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS-2004/1
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+1.0560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                7204
_reflns_number_total             7961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802151c_si_001_2.cif
_cod_data_source_block           AlOSn
_cod_database_code               4301614