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_7014451
_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         'C44 H33 N8 Ti1'
_chemical_formula_sum            'C44 H33 N9 Ti'
_chemical_formula_weight         735.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-04-18T16:02:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.568(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9544(9)
_cell_length_b                   17.0865(9)
_cell_length_c                   19.5582(15)
_cell_measurement_reflns_used    11975
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1.5
_cell_measurement_wavelength     0.71073
_cell_volume                     3543.1(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  0.0926
_diffrn_reflns_av_unetI/netI     0.0885
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29449
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_correction_T_min  0.9484
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
a grid of 8 x 8 x 8 = 512 sampling points was used
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         6229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0342P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                3550
_reflns_number_total             6229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00867B.TXT
_cod_data_source_block           2a
_cod_original_cell_volume        3543.1(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7014451