Pseudotetrahedral d0, d1, and d2 Metal-Oxo Cores within a Tris(alkoxide) Platform
Stanislav Groysman; Dino Villagrán; Daniel G. Nocera; Inorganic Chemistry 49 (2010) 10759–10761; doi:10.1021/ic101968s

data_4317249
_publ_section_title
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 Pseudotetrahedral d0, d1, and d2 Metal-Oxo Cores within a Tris(alkoxide)
 Platform
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10759
_journal_page_last               10761
_journal_paper_doi               10.1021/ic101968s
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C34 H71 O4 V'
_chemical_formula_sum            'C34 H71 O4 V'
_chemical_formula_weight         594.85
_chemical_melting_point          ?
_chemical_name_common            V(OR)3THF
_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                98.796(2)
_cell_angle_beta                 95.313(2)
_cell_angle_gamma                113.907(2)
_cell_formula_units_Z            2
_cell_length_a                   10.901(2)
_cell_length_b                   11.5504(16)
_cell_length_c                   15.686(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1758.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34288
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_correction_T_min  0.9115
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.081fi
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         8078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0603
_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^)+(0.0253P)^2^+6.5363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                6188
_reflns_number_total             8078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101968s_si_002_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
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_cod_database_code               4317249