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

data_7052422
_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            'C37 H79 N2 O8 Ti2'
_chemical_formula_weight         775.82
_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                78.936(2)
_cell_angle_beta                 82.489(2)
_cell_angle_gamma                78.503(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6481(11)
_cell_length_b                   9.8787(11)
_cell_length_c                   12.2188(14)
_cell_measurement_reflns_used    4666
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      56.570
_cell_measurement_theta_min      5.257
_cell_volume                     1114.8(2)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6084
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_interval_time  20
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  0.8818
_exptl_absorpt_correction_T_min  0.7334
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             423
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.73
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0566P)^2^+0.5135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                3549
_reflns_number_total             3871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b411688g.txt
_cod_data_source_block           diahex
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052422