Axial Functionalization of Sterically Hindered Titanium Phthalocyanines
Elisabeth Seikel; Benjamin Oelkers; Jörg Sundermeyer; Inorganic Chemistry 51 (2012) 2709–2717; doi:10.1021/ic202749v

data_4328469
_publ_section_title
;
 Axial Functionalization of Sterically Hindered Titanium Phthalocyanines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2709
_journal_page_last               2717
_journal_paper_doi               10.1021/ic202749v
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         '2(C64 H72 Cl2 N8 Ti), 7(C H2 Cl2)'
_chemical_formula_sum            'C135 H158 Cl18 N16 Ti2'
_chemical_formula_weight         2738.62
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   28.953(4)
_cell_length_b                   28.953(4)
_cell_length_c                   28.953(4)
_cell_measurement_reflns_used    1460
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.33
_cell_measurement_theta_min      1.66
_cell_volume                     24271(6)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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    0.1620
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            4563
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.76
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  1.2298
_exptl_absorpt_correction_T_min  0.8956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_description       plate
_exptl_crystal_F_000             8580
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.715
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4563
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.716
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0761P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                1603
_reflns_number_total             4563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202749v_si_003.cif
_cod_data_source_block           es-157
_cod_original_cell_volume        24270(6)
_cod_database_code               4328469