Water-Soluble Organometallic Complexes of Tantalum: Can Alkyl and Aqua Ligands Coexist in Its Coordination Sphere?
Conde, Ana; Fandos, Rosa; Otero, Antonio; Rodríguez, Ana; Organometallics 26 (2007) 1568–; doi:10.1021/om0701165

data_4073147
_publ_section_title
;
 Water-Soluble Organometallic Complexes of Tantalum:&#x00A0; Can Alkyl and
 Aqua Ligands Coexist in Its Coordination Sphere?
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1568
_journal_paper_doi               10.1021/om0701165
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety
'C17 H25 N O4 Ta, C F3 O3 S, 0.5(H2 O), 0.5(H2 O)'
_chemical_formula_sum            'C18 H27 F3 N O8 S Ta'
_chemical_formula_weight         655.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.2396(11)
_cell_length_b                   15.246(2)
_cell_length_c                   37.631(5)
_cell_measurement_reflns_used    1093
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      16.417
_cell_measurement_theta_min      2.530
_cell_volume                     4727.2(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_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  0.1164
_diffrn_reflns_av_sigmaI/netI    0.1862
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            30885
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    4.805
_exptl_absorpt_correction_T_max  0.3570
_exptl_absorpt_correction_T_min  0.3085
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         2.095
_refine_diff_density_min         -2.819
_refine_diff_density_rms         0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         5005
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0945P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.2092
_reflns_number_gt                2227
_reflns_number_total             5005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0701165si20070206_050506.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4073147