Reactivity of Titanium Oxo Ethoxo Cluster [Ti16O16(OEt)32]. Versatile Precursor of Nanobuilding Block-Based Hybrid Materials
Giulia Fornasieri; Laurence Rozes; Stéphanie Le Calvé; Bruno Alonso; Dominique Massiot; Marie Noëlle Rager; Michel Evain; Kamal Boubekeur; Clément Sanchez; Journal of the American Chemical Society 127 (2005) 4869–4878; doi:10.1021/ja043330i

data_4111571
_publ_section_title
;
 Reactivity of Titanium Oxo Ethoxo Cluster [Ti16O16(OEt)32]. Versatile
 Precursor of Nanobuilding Block-Based Hybrid Materials
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4869
_journal_page_last               4878
_journal_paper_doi               10.1021/ja043330i
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C86 H192 O48 Ti16'
_chemical_formula_weight         2760.5
_chemical_name_systematic        ' ? '
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.765(10)
_cell_length_b                   21.014(16)
_cell_length_c                   40.20(2)
_cell_measurement_reflns_used    98429
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.9
_cell_volume                     25144(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'EVAL-14 (Nonius, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt,1999)'
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_solution    'SHELXTL V5.0 (Sheldrick, 1995)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD, phi and omega frames'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            171821
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.4581(15)
_exptl_crystal_description       block
_exptl_crystal_F_000             10608
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.24
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.90
_refine_ls_goodness_of_fit_ref   1.61
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1251
_refine_ls_number_reflns         28604
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0025I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1749
_reflns_number_gt                17229
_reflns_number_total             28604
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja043330isi20041105_040507.cif
_cod_data_source_block           (Ti16O16(OPr)8(OEt)24.2C7H8)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '150K' was changed to '150' -
the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        25142(25)
_cod_original_sg_symbol_Hall     '-P -2zac;-2xab'
_cod_database_code               4111571