A study of the complexation and extraction of Cu(II) sulfate and Ni(II) sulfate by N3O2-donor macrocycles.
Gasperov, Vesna; Galbraith, Stuart G.; Lindoy, Leonard F.; Rumbel, Brendan R.; Skelton, Brian W.; Tasker, Peter A.; White, Allan H.; Dalton transactions (Cambridge, England : 2003)  (2005) 139–145; doi:10.1039/b415189e

data_7000018
_publ_section_title
;
 A study of the complexation and extraction of Cu(II) sulfate and
 Ni(II) sulfate by N3O2-donor macrocycles.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              139
_journal_page_last               145
_journal_paper_doi               10.1039/b415189e
_journal_year                    2005
_chemical_formula_sum            'C20 H41 N3 Ni O13 S'
_chemical_formula_weight         622.31
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             99-05-25
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.00000
_cell_angle_beta                 97.7320(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            16
_cell_length_a                   25.092(2)
_cell_length_b                   38.474(3)
_cell_length_c                   11.6660(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.4
_cell_volume                     11159.8(16)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .047
_diffrn_reflns_av_sigmaI/netI    .037
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            121685
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         .98
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .837
_exptl_absorpt_correction_T_max  .894
_exptl_absorpt_correction_T_min  .682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5280
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .27
_refine_diff_density_max         2.232
_refine_diff_density_min         -.835
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.958
_refine_ls_goodness_of_fit_ref   1.98
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1422
_refine_ls_number_reflns         16596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .092
_refine_ls_R_factor_gt           .079
_refine_ls_shift/su_max          .068
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .102
_refine_ls_wR_factor_ref         .099
_reflns_d_resolution_high        .842
_reflns_d_resolution_low         20.796
_reflns_Friedel_coverage         0
_reflns_limit_h_max              29
_reflns_limit_h_min              0
_reflns_limit_k_max              45
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              -13
_reflns_number_gt                16596
_reflns_number_total             19565
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b415189e.txt
_cod_data_source_block           llvg4
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      P_1_21/c_1
_cod_original_formula_sum        'C20 H41 N3 Ni1 O13 S1'
_cod_database_code               7000018