facversusmerCoordination for a Tridentate Diethylene Glyclolate Ligand in Tantalum Complexes: A Combined Experimental and Theoretical Study
Bo, Carles; Fandos, Rosa; Feliz, Marta; Hernández, Carolina; Otero, Antonio; Rodríguez, Ana; Ruiz, María José; Pastor, César; Organometallics 25 (2006) 3336–; doi:10.1021/om060254e

data_4075370
_publ_section_title
;
 facversusmerCoordination for a Tridentate Diethylene Glyclolate Ligand in
 Tantalum Complexes:&#x00A0; A Combined Experimental and Theoretical Study
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3336
_journal_paper_doi               10.1021/om060254e
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C26 H38 F6 N O10 S2 Ta'
_chemical_formula_weight         883.64
_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                 94.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.414(2)
_cell_length_b                   25.139(4)
_cell_length_c                   12.841(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     3352(2)
_computing_cell_refinement       'Nonius (control program)'
_computing_data_collection       'Nonius (control program)'
_computing_data_reduction        'XCAD4 (Harms, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'four circle diffractometer Nonius-Mach3'
_diffrn_measurement_method       '\w/2\q 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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.1696
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8392
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.12
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.489
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.272
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         8055
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1734
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+6.5513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                4324
_reflns_number_total             8055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060254esi20060321_010937.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4075370