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_4317252
_publ_section_title
;
 Pseudotetrahedral d0, d1, and d2 Metal-Oxo Cores within a Tris(alkoxide)
 Platform
;
_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         'C30 H63 Cr O4'
_chemical_formula_sum            'C30 H63 Cr O4'
_chemical_formula_weight         539.80
_chemical_name_common            Cr(OR)3O
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.702(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.803(4)
_cell_length_b                   8.2879(10)
_cell_length_c                   23.240(3)
_cell_measurement_temperature    100(2)
_cell_volume                     6375.5(14)
_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  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            60479
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.9441
_exptl_absorpt_correction_T_min  0.8602
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         7329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0614P)^2^+13.4541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                5471
_reflns_number_total             7329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101968s_si_002_4.cif
_cod_data_source_block           4
_cod_original_cell_volume        6375.6(14)
_cod_database_code               4317252