Selective Arylation Reactions of Bismuth-Transition Metal Salicylate Complexes
Vitalie Stavila; John H. Thurston; Kenton H. Whitmire; Inorganic Chemistry 48 (2009) 6945–6951; doi:10.1021/ic9010357

data_4302788
_publ_section_title
;
Selective Arylation Reactions of Bismuth-Transition Metal Salicylate
Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6945
_journal_page_last               6951
_journal_paper_doi               10.1021/ic9010357
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C66 H68 Bi2 O24 Ta2'
_chemical_formula_weight         2025.06
_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                 103.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.121(3)
_cell_length_b                   19.459(4)
_cell_length_c                   14.121(3)
_cell_measurement_reflns_used    7809
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      46.525
_cell_measurement_theta_min      4.865
_cell_volume                     3498.5(14)
_computing_cell_refinement       'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_data_collection       'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_data_reduction        'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_molecular_graphics    'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_publication_material  'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15138
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    8.208
_exptl_absorpt_correction_T_max  0.51900
_exptl_absorpt_correction_T_min  0.35200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Scheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5032
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0218
_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^)+(0.0232P)^2^+2.0231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0526
_reflns_number_gt                4298
_reflns_number_total             5032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9010357_si_005_1.cif
_cod_data_source_block           PhBiTa_Compound_3
_cod_original_cell_volume        3498.6(12)
_cod_database_code               4302788