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_4325062
_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        'Fiona McAllister'
_chemical_formula_moiety         'C22 H28 Cu N2 O4'
_chemical_formula_sum            'C22 H28 Cu N2 O4'
_chemical_formula_weight         448.00
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.787(3)
_cell_angle_beta                 83.298(3)
_cell_angle_gamma                60.492(2)
_cell_formula_units_Z            3
_cell_length_a                   10.3884(5)
_cell_length_b                   10.3905(5)
_cell_length_c                   18.9956(9)
_cell_measurement_reflns_used    9650
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      2.2
_cell_volume                     1743.86(15)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    XP
_computing_publication_material  'PLATON, ENCIFER, XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'Omega and Phi Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51580
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         1.10
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2004/1'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       block
_exptl_crystal_F_000             705
_exptl_crystal_recrystallization_method
'Slow evaporation of dichloroethane solution'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.439
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         10240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0907P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                6785
_reflns_number_total             10240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200154y_si_003_11.cif
_cod_data_source_block           pt0532
_cod_depositor_comments
;

2021-10-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        1743.86(14)
_cod_original_formula_moiety     'C66 H84 Cu3 N6 O12'
_cod_original_formula_sum        'C66 H84 Cu3 N6 O12'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     1344.01
_cod_database_code               4325062