Cation and anion selectivity of zwitterionic salicylaldoxime metal salt extractants.
Forgan, Ross S.; Davidson, James E.; Fabbiani, Francesca P. A.; Galbraith, Stuart G.; Henderson, David K.; Moggach, Stephen A.; Parsons, Simon; Tasker, Peter A.; White, Fraser J.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 1763–1770; doi:10.1039/b916877j

data_7024427
_publ_section_title
;
 Cation and anion selectivity of zwitterionic salicylaldoxime metal salt
 extractants.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1763
_journal_page_last               1770
_journal_paper_doi               10.1039/b916877j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C68 H100 N8 O8 Cu2 .C2.5 H5 Cl5'
_chemical_formula_sum            'C70.5 H105 Cl5 Cu2 N8 O8'
_chemical_formula_weight         1496.96
_chemical_name_common            DKH13A
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.9300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.0562(7)
_cell_length_b                   23.6030(12)
_cell_length_c                   12.4451(6)
_cell_measurement_reflns_used    7492
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.3
_cell_volume                     3950.0(3)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35278
_diffrn_reflns_theta_full        28.78
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.799432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1582
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         9629
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0483P)^2^+1.6715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                8288
_reflns_number_total             9629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916877j.txt
_cod_data_source_block           dkh13a
_cod_depositor_comments
;

2018-03-13
Formula changed to be consistent with Z value
                 miguel
;
_cod_original_formula_weight         748.48
_cod_original_formula_moiety         'C34 H50 N4 O4 Cu .C1.25 H2.5 Cl2.5'
_cod_original_cell_volume        3949.9(3)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C35.25 H52.50 Cl2.50 Cu N4 O4'
_cod_database_code               7024427