Macrocyclic ligand design. Structure–function relationships involving the interaction of pyridinyl-containing, mixed oxygen–nitrogen donor macrocycles with cobalt(ii), nickel(ii), copper(ii), zinc(ii), cadmium(ii), silver(i) and lead(ii)
Fenton, Ronald R.; Gauci, Robert; Junk, Peter C.; Lindoy, Leonard F.; Luckay, Robert C.; Meehan, George V.; Price, Jason R.; Turner, Peter; Wei, Gang; Journal of the Chemical Society, Dalton Transactions  (2002) 2185–; doi:10.1039/b201195f

data_7011542
_publ_section_title
;
 Macrocyclic ligand design. Structure--function relationships involving
 the interaction of pyridinyl-containing, mixed oxygen--nitrogen donor
 macrocycles with cobalt(ii), nickel(ii), copper(ii), zinc(ii),
 cadmium(ii), silver(i) and lead(ii)
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2185
_journal_paper_doi               10.1039/b201195f
_journal_year                    2002
_chemical_formula_sum            'C28 H42 Co N6 O11'
_chemical_formula_weight         697.61
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                112.555(4)
_cell_angle_beta                 86.932(4)
_cell_angle_gamma                101.417(4)
_cell_formula_units_Z            2
_cell_length_a                   11.850(3)
_cell_length_b                   13.422(3)
_cell_length_c                   11.066(3)
_cell_measurement_reflns_used    963
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.188
_cell_measurement_theta_min      2.522
_cell_volume                     1592.8(7)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_molecular_graphics    'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16660
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0.002
_diffrn_standards_number         180
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   'numerical and empirical'
_exptl_absorpt_process_details
;
Gaussian (XPREP, Bruker 1995) and SADABS (Sheldrick, 1996)
;
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+0.5208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                6368
_reflns_number_total             7351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201195f.txt
_cod_data_source_block           lfl23
_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               7011542