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_7012689
_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         '4([C56 H84 N6 O3 Ni] 2[Cl] 2.5[C H2 Cl2])'
_chemical_formula_sum            'C58.5 H89 Cl7 N6 Ni O3'
_chemical_formula_weight         1231.22
_chemical_name_common            '[Ni(9)Cl]Cl'
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                96.448(2)
_cell_angle_beta                 105.731(2)
_cell_angle_gamma                108.900(2)
_cell_formula_units_Z            4
_cell_length_a                   15.5235(13)
_cell_length_b                   16.4482(15)
_cell_length_c                   28.230(3)
_cell_measurement_reflns_used    5048
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.6
_cell_measurement_theta_min      2.25
_cell_volume                     6403.6(11)
_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 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0545
_diffrn_reflns_av_sigmaI/netI    0.1221
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            39821
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.77
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2612
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.589
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       'refined to zero and removed'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1239
_refine_ls_number_reflns         21930
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0678
_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^)+(0.0989P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1863
_reflns_number_gt                11688
_reflns_number_total             21930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300176h.txt
_cod_data_source_block           dkhhm3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        6403.7(10)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C58.50 H89 Cl7 N6 Ni O3'
_cod_database_code               7012689