Titanium and zirconium benzofuranoxides. Crystal structures and catalytic properties
Krauzy-Dziedzic, Katarzyna; Ejfler, Jolanta; Szafert, Sławomir; Sobota, Piotr; Dalton Transactions  (2008) 2620–2626; doi:10.1039/b715048b

data_7003274
_publ_section_title
;
 Titanium and zirconium benzofuranoxides. Crystal structures and
 catalytic properties
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              2620
_journal_page_last               2626
_journal_paper_doi               10.1039/b715048b
_journal_year                    2008
_chemical_formula_sum            'C80 H88 O16 Ti2'
_chemical_formula_weight         1401.30
_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                73.920(4)
_cell_angle_beta                 81.944(4)
_cell_angle_gamma                64.201(5)
_cell_formula_units_Z            1
_cell_length_a                   12.1696(7)
_cell_length_b                   12.8552(6)
_cell_length_c                   13.0040(7)
_cell_measurement_reflns_used    5876
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36
_cell_measurement_theta_min      3
_cell_volume                     1759.49(18)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 1995-2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 1995-2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 1995-2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Kuma KM-4 CCD'
_diffrn_measurement_method       '\w 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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21465
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0441P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                6059
_reflns_number_total             8172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715048b.txt
_cod_data_source_block           for_complex_1_kkr1
_cod_original_cell_volume        1759.50(16)
_cod_database_code               7003274