Exploiting supramolecular chemistry in metal recovery: novel zwitterionic extractants for nickel(ii) saltsBased on the presentation given at Dalton Discussion No. 5, 10?12th April 2003, Noordwijkerhout, The Netherlands.
Akkus, Nilgun; Campbell, John C.; Davidson, James; Henderson, David K.; Miller, Hamish A.; Parkin, Andrew; Parsons, Simon; Plieger, Paul G.; Swart, Ronald M.; Tasker, Peter A.; West, Lee C.; Dalton Transactions  (2003) 1932–; doi:10.1039/b300176h

data_7012690
_publ_section_title
;
 Exploiting supramolecular chemistry in metal recovery: novel
 zwitterionic extractants for nickel(ii) saltsBased on the presentation
 given at Dalton Discussion No. 5, 10?12th April 2003, Noordwijkerhout,
 The Netherlands.
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1932
_journal_paper_doi               10.1039/b300176h
_journal_year                    2003
_chemical_formula_moiety
'Ni CH3C (CH2NCHC6OH2(tBu)CH2C5NH11)3 SO4 . 5.'
_chemical_formula_sum            'C56 H94.5 N6 Ni O12.25 S'
_chemical_formula_weight         1138.65
_chemical_name_common            '[Ni(9)SO4]'
_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                 103.006(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4209(15)
_cell_length_b                   20.963(2)
_cell_length_c                   23.789(3)
_cell_measurement_reflns_used    742
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     6521.2(13)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1433
_diffrn_reflns_av_sigmaI/netI    0.1660
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26628
_diffrn_reflns_theta_full        22.54
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2458
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.0016(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         8533
_refine_ls_number_restraints     772
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.2002
_refine_ls_R_factor_gt           0.1051
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1962P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2791
_refine_ls_wR_factor_ref         0.3368
_reflns_number_gt                4019
_reflns_number_total             8533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300176h.txt
_cod_data_source_block           6f-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        6521.2(12)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C56 H94.50 N6 Ni O12.25 S'
_cod_database_code               7012690