A New Ligand System Based on a Bipyridine-Functionalized Calix[4]arene Backbone Leading to Mono- and Bimetallic Complexes
Reto Dorta; Linda J. W. Shimon; Haim Rozenberg; Yehoshoa Ben-David; David Milstein; Inorganic Chemistry 42 (2003) 3160–3167; doi:10.1021/ic020643a

data_4313596
_publ_section_title
;
 A New Ligand System Based on a Bipyridine-Functionalized Calix[4]arene
 Backbone Leading to Mono- and Bimetallic Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3160
_journal_page_last               3167
_journal_paper_doi               10.1021/ic020643a
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C77 H108 Br2 N4 Ni O13'
_chemical_formula_weight         1516.20
_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                87.0709(13)
_cell_angle_beta                 87.6042(16)
_cell_angle_gamma                74.6153(15)
_cell_formula_units_Z            2
_cell_length_a                   11.8697(2)
_cell_length_b                   15.3304(4)
_cell_length_c                   22.4468(6)
_cell_measurement_temperature    120(2)
_cell_volume                     3931.38(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10724
_diffrn_reflns_theta_full        23.53
_diffrn_reflns_theta_max         23.53
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    1.324
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         10724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.112
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+16.5842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                9711
_reflns_number_total             10724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020643a_3.cif
_cod_data_source_block           m176
_cod_database_code               4313596