Amine adducts of titanium tetraalkoxides
Fric, Helmut; Schubert, Ulrich; New Journal of Chemistry 29 (2005) 232–; doi:10.1039/b411688g

data_7052421
_publ_section_title
;
 Amine adducts of titanium tetraalkoxides
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              232
_journal_paper_doi               10.1039/b411688g
_journal_volume                  29
_journal_year                    2005
_chemical_formula_sum            'C46 H110 N2 O14 Si2 Ti2'
_chemical_formula_weight         1067.34
_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                100.633(14)
_cell_angle_beta                 95.931(16)
_cell_angle_gamma                111.947(12)
_cell_formula_units_Z            1
_cell_length_a                   9.394(6)
_cell_length_b                   12.441(9)
_cell_length_c                   14.435(9)
_cell_measurement_reflns_used    1696
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      49.130
_cell_measurement_theta_min      5.174
_cell_volume                     1510.2(17)
_computing_cell_refinement       'Bruker-AXS SAINT Software'
_computing_data_collection       'Bruker-AXS SMART Software'
_computing_data_reduction        'Bruker-AXS SAINT Software'
_computing_molecular_graphics    'Bruker-AXS SHELXTL Software'
_computing_publication_material  'Bruker-AXS SHELXTL Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'Bruker-AXS APEX CCD Detector'
_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  0.1631
_diffrn_reflns_av_sigmaI/netI    0.3015
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7279
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.38
_diffrn_standards_interval_time  20
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  0.7767
_exptl_absorpt_correction_T_min  0.7194
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.98
_exptl_crystal_size_mid          0.86
_exptl_crystal_size_min          0.74
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.2755
_refine_ls_R_factor_gt           0.1158
_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^)+(0.1233P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2523
_refine_ls_wR_factor_ref         0.2910
_reflns_number_gt                1770
_reflns_number_total             5188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b411688g.txt
_cod_data_source_block           hf_sil2
_cod_original_cell_volume        1510.1(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052421