Highly efficient regulation of cation recognition and promotion of self-assembly by metalation of a macrocyclic bis(N2O2) ligand with nickel(II).
Akine, Shigehisa; Utsuno, Fumihiko; Nabeshima, Tatsuya; Chemical communications (Cambridge, England) 46 (2010) 1029–1031; doi:10.1039/b915722k

data_7105225
_publ_section_title
;
 Highly efficient regulation of cation recognition and promotion of
 self-assembly by metalation of a macrocyclic bis(N2O2) ligand with
 nickel(II).
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1029
_journal_page_last               1031
_journal_paper_doi               10.1039/b915722k
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C40 H24 N4 Ni2 O6, 4(C2 H6 O S)'
_chemical_formula_sum            'C48 H48 N4 Ni2 O10 S4'
_chemical_formula_weight         1086.56
_chemical_name_common            (LNi2)_4DMSO
_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                63.3210(18)
_cell_angle_beta                 66.059(2)
_cell_angle_gamma                60.3036(16)
_cell_formula_units_Z            1
_cell_length_a                   11.2439(8)
_cell_length_b                   11.7378(8)
_cell_length_c                   11.7488(9)
_cell_measurement_reflns_used    11404
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.26
_cell_volume                     1169.48(15)
_computing_cell_refinement       'Rapid AUTO (Rigaku Corp.)'
_computing_data_collection       'Rapid AUTO (Rigaku Corp.)'
_computing_data_reduction        'Rapid AUTO (Rigaku Corp.)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS Rapid'
_diffrn_measurement_method       IP
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11404
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.9025
_exptl_absorpt_correction_T_min  0.7106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Rapid AUTO (Rigaku Corp.)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0744P)^2^+1.1497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                4514
_reflns_number_total             5298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915722k.txt
_cod_data_source_block           uts118
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105225