Using the Outer Coordination Sphere to Tune the Strength of Metal Extractants
Ross S. Forgan; Benjamin D. Roach; Peter A. Wood; Fraser J. White; John Campbell; David K. Henderson; Eduardo Kamenetzky; Fiona E. McAllister; Simon Parsons; Elna Pidcock; Patricia Richardson; Ronald M. Swart; Peter A. Tasker; Inorganic Chemistry 50 (2011) 4515–4522; doi:10.1021/ic200154y

data_4325057
_publ_contact_author_email       f.j.white@sms.ed.ac.uk
_publ_contact_author_name        'Fraser J. White'
_publ_section_title
;
 Using the Outer Coordination Sphere to Tune the Strength of Metal
 Extractants
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4515
_journal_page_last               4522
_journal_paper_doi               10.1021/ic200154y
_journal_volume                  50
_journal_year                    2011
_chemical_compound_source        'Ross Forgan'
_chemical_formula_moiety         'C11 H14 Br N O2'
_chemical_formula_sum            'C11 H14 Br N O2'
_chemical_formula_weight         272.14
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   '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                 99.796(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   13.8459(4)
_cell_length_b                   13.9486(4)
_cell_length_c                   24.8103(7)
_cell_measurement_temperature    150(2)
_cell_volume                     4721.8(2)
_computing_molecular_graphics    Shelxp
_computing_publication_material  'Platon, encifer'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Shelxs Sheldrick'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.797
_diffrn_measured_fraction_theta_max 0.797
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'Omega Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            24233
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         0.83
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.463
_exptl_absorpt_correction_T_max  0.4104
_exptl_absorpt_correction_T_min  0.2917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_recrystallization_method
'Evaporation of hexane chloroform solution'
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         11505
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0128P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                8231
_reflns_number_total             11505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200154y_si_003_06.cif
_cod_data_source_block           pt7022
_cod_original_sg_symbol_Hall     '-C 1'
_cod_database_code               4325057