Transport of metal salts by zwitterionic ligands; simple but highly efficient salicylaldoxime extractants.
Forgan, Ross S; Davidson, James E; Galbraith, Stuart G; Henderson, David K; Parsons, Simon; Tasker, Peter A; White, Fraser J; Chemical communications (Cambridge, England)  (2008) 4049–4051; doi:10.1039/b808696f

data_7103326
_publ_section_title
;
 Transport of metal salts by zwitterionic ligands; simple but highly
 efficient salicylaldoxime extractants.
;
_journal_issue                   34
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4049
_journal_page_last               4051
_journal_paper_doi               10.1039/b808696f
_journal_year                    2008
_chemical_formula_moiety         '[(C5H10NHCH2)((CH3)3C)(C6H2)O(CHNOH)CuCl2]'
_chemical_formula_sum            'C17 H26 Cl2 Cu N2 O2'
_chemical_formula_weight         566.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   16.542(2)
_cell_length_b                   24.736(3)
_cell_length_c                   10.4427(13)
_cell_measurement_reflns_used    27848
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      52
_cell_measurement_theta_min      5
_cell_volume                     4272.9(9)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0749
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            26073
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.248576
_exptl_absorpt_correction_T_min  0.92804
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1768
_refine_diff_density_max         1.285
_refine_diff_density_min         -1.774
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0869P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                3185
_reflns_number_total             4372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808696f.txt
_cod_data_source_block           dhpbcn
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C17 H26 Cl2 Cu1 N2 O2'
_cod_database_code               7103326