[<i>N</i>,<i>N</i>'-Diphenylureato(2{-})][phthalocyaninato(2{-})]titanium(IV)
Darwish, Wael; Harms, Klaus; Sundermeyer, Jörg; Acta Crystallographica Section E 61 (2005) m1280–m1282; doi:10.1107/S1600536805015850

data_2206160
_publ_section_title
'[<i>N</i>,<i>N</i>'-Diphenylureato(2{-})][phthalocyaninato(2{-})]titanium(IV)'
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1280
_journal_page_last               m1282
_journal_paper_doi               10.1107/S1600536805015850
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ti (C32 H16 N8) (C13 H10 N2 O)]'
_chemical_formula_moiety         'C45 H26 N10 O Ti'
_chemical_formula_sum            'C45 H26 N10 O Ti'
_chemical_formula_weight         770.66
_chemical_name_systematic
;
[N,N'-Diphenylureato(2-)][phthalocyaninato(2-)]titanium(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 116.845(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8342(10)
_cell_length_b                   26.0933(19)
_cell_length_c                   12.4701(11)
_cell_measurement_reflns_used    10560
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      1.55
_cell_volume                     3435.7(5)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2003)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25798
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.28
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.9615
_exptl_absorpt_correction_T_min  0.9229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.337
_refine_ls_extinction_coef       0.00083(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.804
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         6900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.804
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0405P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                3564
_reflns_number_total             6900
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6506.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206160
_cod_database_fobs_code          2206160