Entry to new N,O-ligands from oxygen-depleted calixarenes.
Tzadka Bukhaltsev, Ella; Goldberg, Israel; Vigalok, Arkadi; Chemical communications (Cambridge, England) 34 (2009) 2041–2043; doi:10.1039/b816343j

data_7104309
_publ_section_title
;
 Entry to new N,O-ligands from oxygen-depleted calixarenes.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2041
_journal_page_last               2043
_journal_paper_doi               10.1039/b816343j
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C62 H68 Cl2 N6 O2 Ti, 1.721(C H Cl3)'
_chemical_formula_sum            'C63.72 H69.72 Cl7.16 N6 O2 Ti'
_chemical_formula_weight         1253.44
_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                83.9380(19)
_cell_angle_beta                 75.0364(13)
_cell_angle_gamma                71.1954(17)
_cell_formula_units_Z            2
_cell_length_a                   12.3623(4)
_cell_length_b                   16.3201(4)
_cell_length_c                   19.1318(7)
_cell_measurement_reflns_used    8546
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.45
_cell_volume                     3528.9(2)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. \f and \w 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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31509
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1307.6
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.648
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         15836
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1364P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2135
_refine_ls_wR_factor_ref         0.2349
_reflns_number_gt                10522
_reflns_number_total             15836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816343j.txt
_cod_data_source_block           ar38sq
_cod_database_code               7104309