Synthesis and X-ray crystal structures of imido and ureato derivatives of titanium(iv) phthalocyanine and their application in the catalytic formation of carbodiimides by metathesis from isocyanates.
Darwish, Wael; Seikel, Elisabeth; Käsmarker, Ralf; Harms, Klaus; Sundermeyer, Jörg; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1787–1794; doi:10.1039/c0dt00867b

data_7014450
_publ_section_title
;
 Synthesis and X-ray crystal structures of imido and ureato derivatives
 of titanium(iv) phthalocyanine and their application in the catalytic
 formation of carbodiimides by metathesis from isocyanates.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1787
_journal_page_last               1794
_journal_paper_doi               10.1039/c0dt00867b
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '(C47 H30 N10 O Ti), 1.5(C6 H5 Cl)'
_chemical_formula_sum            'C56 H37.5 Cl1.5 N10 O Ti'
_chemical_formula_weight         967.53
_chemical_name_systematic
;
?
;
_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_secondary   difmap
_audit_creation_date             2005-04-18T15:59:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                70.981(10)
_cell_angle_beta                 78.757(11)
_cell_angle_gamma                68.628(10)
_cell_formula_units_Z            2
_cell_length_a                   12.3080(17)
_cell_length_b                   12.5821(14)
_cell_length_c                   16.717(2)
_cell_measurement_reflns_used    8506
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1.7
_cell_measurement_wavelength     0.71073
_cell_volume                     2270.6(5)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1148
_diffrn_reflns_av_unetI/netI     0.1667
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15399
_diffrn_reflns_theta_full        23
_diffrn_reflns_theta_max         23
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         6330
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.1528
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                3220
_reflns_number_total             6330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00867B.TXT
_cod_data_source_block           k11
_cod_original_formula_sum        'C56 H37.50 Cl1.50 N10 O Ti'
_cod_database_code               7014450