Outer-sphere amidopyridyl extractants for zinc(ii) and cobalt(ii) chlorometallates.
Ellis, Ross J; Chartres, Jy; Sole, Kathryn C; Simmance, Timothy G; Tong, Christine C; White, Fraser J; Schröder, Martin; Tasker, Peter A; Chemical communications (Cambridge, England) 34 (2009) 583–585; doi:10.1039/b815895a

data_7104157
_publ_section_title
;
 Outer-sphere amidopyridyl extractants for zinc(ii) and cobalt(ii)
 chlorometallates.
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              583
_journal_page_last               585
_journal_paper_doi               10.1039/b815895a
_journal_volume                  34
_journal_year                    2009
_chemical_compound_source        'Ross Ellis'
_chemical_formula_moiety         '2(C28 H50 N3 O2), Cl4 Zn'
_chemical_formula_sum            'C56 H100 Cl4 N6 O4 Zn'
_chemical_formula_weight         1128.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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            8
_cell_length_a                   19.6101(4)
_cell_length_b                   19.6101(4)
_cell_length_c                   33.3823(15)
_cell_measurement_reflns_used    6535
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.7615
_cell_measurement_theta_min      2.401
_cell_volume                     12837.4(7)
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_molecular_graphics    Shelxp
_computing_publication_material  'Platon, encifer'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Shelxs Sheldrick'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'Sphere (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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            62514
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.9248
_exptl_absorpt_correction_T_min  0.7073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       wedge
_exptl_crystal_F_000             4864
_exptl_crystal_recrystallization_method
'Slow evaporation of hexane/diethylether solution'
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.958
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5642
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0874
_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^)+(0.0752P)^2^+92.0704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2047
_refine_ls_wR_factor_ref         0.2086
_reflns_number_gt                5226
_reflns_number_total             5642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815895a.txt
_cod_data_source_block           pt7050
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7104157