Ditopic Macropolycyclic Complexes: Synthesis of Hybrid Phthalocyaninoclathrochelates
Yan Z. Voloshin; Oleg A. Varzatskii; Sergey V. Korobko; Viktor Y. Chernii; Sergey V. Volkov; Larisa A. Tomachynski; Vasilii I. Pehn'o; Mikhail Yu. Antipin; Zoya A. Starikova; Inorganic Chemistry 44 (2005) 822–824; doi:10.1021/ic048189t

data_4308532
_publ_section_title
;
Ditopic Macropolycyclic Complexes: Synthesis of Hybrid
Phthalocyaninoclathrochelates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              822
_journal_page_last               824
_journal_paper_doi               10.1021/ic048189t
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C72 H67 B Fe Hf N14 O6'
_chemical_formula_weight         1469.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.02(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.568(7)
_cell_length_b                   12.213(3)
_cell_length_c                   26.971(8)
_cell_measurement_temperature    383(2)
_cell_volume                     6443(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      383(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17032
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.902
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2992
_refine_diff_density_max         2.557
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.726
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         17032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.726
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.545
_refine_ls_shift/su_mean         0.040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+35.5278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                14698
_reflns_number_total             17032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048189tsi20041222_101435.cif
_cod_data_source_block           sre
_cod_database_code               4308532