Oxo and Hydroxo Organometallic Complexes of Tantalum: Soluble Molecular Models of Tantalum Oxide
Conde, Ana; Fandos, Rosa; Otero, Antonio; Rodríguez, Ana; Organometallics 27 (2008) 6090–; doi:10.1021/om8006932

data_4072242
_publ_section_title
;
 Oxo and Hydroxo Organometallic Complexes of Tantalum: Soluble Molecular
 Models of Tantalum Oxide
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6090
_journal_paper_doi               10.1021/om8006932
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C43 H55 F3 N2 O16 S Ta2'
_chemical_formula_weight         1306.85
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.737(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.414(3)
_cell_length_b                   13.115(2)
_cell_length_c                   22.553(4)
_cell_measurement_reflns_used    979
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      16.327
_cell_measurement_theta_min      2.312
_cell_volume                     4649.3(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0991
_diffrn_reflns_av_sigmaI/netI    0.1473
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19681
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    4.833
_exptl_absorpt_correction_T_max  0.8302
_exptl_absorpt_correction_T_min  0.3250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.309
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         7993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                4383
_reflns_number_total             7993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8006932_si_002.cif
_cod_data_source_block           5
_cod_original_cell_volume        4649.2(14)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4072242