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_1100820
_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_sum            'C17 H35 N3 O3 Si2'
_chemical_formula_weight         385.66
_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                77.332(10)
_cell_angle_beta                 74.774(13)
_cell_angle_gamma                64.301(16)
_cell_formula_units_Z            2
_cell_length_a                   9.728(3)
_cell_length_b                   9.696(3)
_cell_length_c                   13.710(2)
_cell_measurement_temperature    294(2)
_cell_volume                     1116.1(5)
_diffrn_ambient_temperature      294(2)
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3986
_diffrn_reflns_theta_max         25.22
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.178
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_refine_ls_extinction_coef       0.025(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1189P)^2^+0.4687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.1924
_reflns_number_gt                3137
_reflns_number_total             3768
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4060452
_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_original_sg_symbol_H-M      P-1
_cod_database_code               1100820