Host?guest assembly of ligand systems for metal ion complexation; synergistic solvent extraction of copper(ii) ions by N3O2-donor macrocycles and carboxylic or phosphinic acids
Byriel, Karl A.; Gasperov, Vesna; Gloe, Karsten; Kennard, Colin H. L.; Leong, Anthony J.; Lindoy, Leonard F.; Mahinay, Myrna S.; Pham, Huong T.; Tasker, Peter A.; Thorp, Derek; Turner, Peter; Dalton Transactions  (2003) 3034–; doi:10.1039/b303825d

data_7013053
_publ_section_title
;
 Host?guest assembly of ligand systems for metal ion complexation;
 synergistic solvent extraction of copper(ii) ions by N3O2-donor
 macrocycles and carboxylic or phosphinic acids
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              3034
_journal_paper_doi               10.1039/b303825d
_journal_year                    2003
_chemical_formula_sum            'C44 H62 N4 O8'
_chemical_formula_weight         774.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2003-02-21T12:07:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 118.01(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.606(2)
_cell_length_b                   15.587(2)
_cell_length_c                   18.288(2)
_cell_measurement_temperature    296(2)
_cell_volume                     4430.8(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.121
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8173
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.08
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathe
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.95
_refine_ls_R_factor_all          0.2166
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0721P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                2540
_reflns_number_total             7783
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303825d.txt
_cod_data_source_block           164ma312
_cod_original_cell_volume        4430.9(9)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_database_code               7013053