Synthesis, Spectral Studies, and Structural Characterization of a New Organosilanetriol, Its Amine Complexes, and a Surface Lewis Basic Cubic Aluminosilicate
Prabusankar, Ganesan; Murugavel, Ramaswamy; Butcher, Ray J.; Organometallics 24 (2005) 2124–2128; doi:10.1021/om049254+

data_1100822
_publ_section_title
;
 Synthesis, Spectral Studies, and Structural Characterization of a New
 Organosilanetriol, Its Amine Complexes, and a Surface Lewis Basic Cubic
 Aluminosilicate
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2124
_journal_page_last               2128
_journal_paper_doi               10.1021/om049254+
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C20 H20 Al1 N1 O3 Si2'
_chemical_formula_sum            'C40 H72 Al2 N6 O7 Si4'
_chemical_formula_weight         915.36
_space_group_IT_number           80
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw'
_symmetry_space_group_name_H-M   'I 41'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.4980(17)
_cell_length_b                   14.4980(17)
_cell_length_c                   52.767(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     11091.2(19)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled 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  0.1155
_diffrn_reflns_av_sigmaI/netI    0.2538
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            5313
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        29
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.184
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         4907
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.3304
_refine_ls_R_factor_gt           0.1155
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2932
_refine_ls_wR_factor_ref         0.3987
_reflns_number_gt                1769
_reflns_number_total             4907
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4060454
_cod_depositor_comments
;
 Merging entries 1100819-1100822 with entries 4060451-4060454.
 Marking entries 1100819-1100822 as duplicates of entries 4060451-4060454.

 Antanas Vaitkus,
 2018-07-16
;
_cod_database_code               1100822