Decakis(μ~2~-acetato-κ^2^<i>O</i>:<i>O</i>')bis(μ~2~-isopropoxy-κ^2^<i>O</i>:<i>O</i>)tetraisopropoxytetra-μ~3~-oxo-tetratitaniumdizirconium
Lucky, Rahima A.; Sui, Ruohong; Charpentier, Paul A.; Jennings, Michael C.; Acta Crystallographica Section E 63 (2007) m2429–m2430; doi:10.1107/S1600536807041694

data_2215215
_publ_section_title
Decakis(\m~2~-acetato-\k^2^<i>O</i>:<i>O</i>')bis(\m~2~-isopropoxy-\k^2^<i>O</i>:<i>O</i>)tetraisopropoxytetra-\m~3~-oxo-tetratitaniumdizirconium
_journal_coeditor_code           LH2485
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2429
_journal_page_last               m2430
_journal_paper_doi               10.1107/S1600536807041694
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ti4 Zr2 (C2 H3 O2)10 (C3 H7 O)6 O4]'
_chemical_formula_moiety         'C38 H72 O30 Ti4 Zr2'
_chemical_formula_sum            'C38 H72 O30 Ti4 Zr2'
_chemical_formula_weight         1383.00
_chemical_name_systematic
\k^2^<i>O</i>:<i>O</i>)tetraisopropoxytetra-\m~3~-oxo-tetratitaniumdizirconium
_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                94.713(2)
_cell_angle_beta                 90.775(2)
_cell_angle_gamma                105.608(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1178(4)
_cell_length_b                   11.9884(5)
_cell_length_c                   12.3722(4)
_cell_measurement_reflns_used    10310
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.04
_cell_volume                     1439.48(10)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2001)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_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  0.053
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15521
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.624
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5064
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0533P)^2^+1.8365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                4164
_reflns_number_total             5064
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2485.cif
_cod_data_source_block           I
_cod_original_cell_volume        1439.48(9)
_cod_database_code               2215215
_cod_database_fobs_code          2215215